NP-MRD: Showing NP-Card for cryptogione I (NP0042147)

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Record Information

Version

2.0

Created at

2021-06-20 23:53:01 UTC

Updated at

2021-06-30 00:17:04 UTC

NP-MRD ID

NP0042147

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cryptogione I

Provided By

JEOL Database JEOL Logo

Description

Methyl 2-[(2S,5R,7S)-7-methoxy-4-oxo-2-phenyl-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-yl]acetate belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. cryptogione I is found in Cryptocarya maclurei. cryptogione I was first documented in 2013 (Feng, R., et al.). Based on a literature review very few articles have been published on methyl 2-[(2S,5R,7S)-7-methoxy-4-oxo-2-phenyl-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-yl]acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101533D          

 46 48  0  0  0  0            999 V2000
   -3.4570    3.7161   -3.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    2.8422   -4.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    2.6436   -3.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    3.1676   -2.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246    1.6940   -3.5602 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6128    1.4028   -2.4519 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5640    2.6197   -2.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4838    2.5208   -1.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3178    1.3686   -1.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991    1.3912   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    2.4373    0.1683 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4888    1.4672    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    0.9712   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.1036   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.6624   -2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.5370    0.3063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3976    0.6645    1.2285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8748    0.3025    2.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890    0.6030    3.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    0.2528    4.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -0.4050    5.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -0.7142    4.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -0.3651    3.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    1.1422    1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953    4.7153   -3.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867    3.3093   -3.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581    3.7933   -4.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    0.7629   -3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    2.1273   -4.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    0.5614   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    3.5540   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    2.6788   -3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    3.4165   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2633    1.3536    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    2.1533    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8285   -1.3602    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -0.8984    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    1.4892    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    1.1142    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6691    0.4934    4.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -0.6765    6.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -1.2270    5.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -0.6136    3.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 24  1  0  0  0  0
 20 21  2  0  0  0  0
 13 12  2  0  0  0  0
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  2  3  1  0  0  0  0
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 11 37  1  0  0  0  0
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  8 33  1  1  0  0  0
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 23 46  1  0  0  0  0
  6 30  1  6  0  0  0
  7 31  1  0  0  0  0
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  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.4570    3.7161   -3.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    2.8422   -4.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    2.6436   -3.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    3.1676   -2.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246    1.6940   -3.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    1.4028   -2.4519 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5640    2.6197   -2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    2.5208   -1.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3178    1.3686   -1.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991    1.3912   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    2.4373    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9767   -0.1036   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.6624   -2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6504    0.2528    4.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -0.4050    5.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -0.7142    4.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -0.3651    3.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    1.1422    1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953    4.7153   -3.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867    3.3093   -3.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581    3.7933   -4.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    0.7629   -3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2220    0.5614   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    3.5540   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    2.6788   -3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    3.4165   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    0.5068   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954    2.2807   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    1.3536    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    2.1533    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8285   -1.3602    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
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M  END


  Mrv1652306212101533D          

 46 48  0  0  0  0            999 V2000
   -3.4570    3.7161   -3.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    2.8422   -4.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    2.6436   -3.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    3.1676   -2.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5640    2.6197   -2.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
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  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042147

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(C(=O)C1([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O5/c1-22-14-8-13(9-18(21)23-2)19-15(20)11-16(24-17(19)10-14)12-6-4-3-5-7-12/h3-7,13-14,16H,8-11H2,1-2H3/t13-,14+,16+/m1/s1

> <INCHI_KEY>
NDPUVIYBNQOYTR-YCPHGPKFSA-N

> <FORMULA>
C19H22O5

> <MOLECULAR_WEIGHT>
330.38

> <EXACT_MASS>
330.146723808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.64556775392164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(2S,5R,7S)-7-methoxy-4-oxo-2-phenyl-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-yl]acetate

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.8196787263333325

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.01949182792643

> <JCHEM_PKA_STRONGEST_BASIC>
-4.047257664320809

> <JCHEM_POLAR_SURFACE_AREA>
61.83

> <JCHEM_REFRACTIVITY>
89.45470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(2S,5R,7S)-7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydro-1-benzopyran-5-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.4570    3.7161   -3.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    2.8422   -4.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    2.6436   -3.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    3.1676   -2.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246    1.6940   -3.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    1.4028   -2.4519 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5640    2.6197   -2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    2.5208   -1.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3178    1.3686   -1.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991    1.3912   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    2.4373    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    1.4672    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    0.9712   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.1036   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.6624   -2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.5370    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    0.6645    1.2285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8748    0.3025    2.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890    0.6030    3.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    0.2528    4.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -0.4050    5.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -0.7142    4.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -0.3651    3.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    1.1422    1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953    4.7153   -3.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867    3.3093   -3.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581    3.7933   -4.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    0.7629   -3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    2.1273   -4.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    0.5614   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    3.5540   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    2.6788   -3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    3.4165   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    0.5068   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954    2.2807   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    1.3536    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    2.1533    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    3.4280    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -1.3602    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -0.8984    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    1.4892    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    1.1142    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6691    0.4934    4.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -0.6765    6.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -1.2270    5.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -0.6136    3.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 24  1  0
 20 21  2  0
 13 12  2  0
 21 22  1  0
 13 14  1  0
 22 23  2  0
 23 18  1  0
 17 18  1  0
 12 11  1  0
 14 15  2  0
 14 16  1  0
  8  9  1  0
  6  7  1  0
 11  8  1  0
  8  7  1  0
  6 13  1  0
 16 17  1  0
 17 24  1  0
  2  3  1  0
  3  5  1  0
  6  5  1  0
 18 19  2  0
  3  4  2  0
  2  1  1  0
 19 20  1  0
  9 10  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  6
 11 37  1  0
 11 38  1  0
  8 33  1  1
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
  6 30  1  6
  7 31  1  0
  7 32  1  0
  5 28  1  0
  5 29  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.457   3.716  -3.963  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.360   2.842  -4.230  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.533   2.644  -3.163  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.671   3.168  -2.067  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.425   1.694  -3.560  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.613   1.403  -2.452  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.564   2.620  -2.328  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.484   2.521  -1.111  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.318   1.369  -1.291  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.499   1.391  -0.501  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.638   2.437   0.168  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.489   1.467   0.070  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.056   0.971  -1.106  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.977  -0.104  -1.045  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.371  -0.662  -2.067  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.468  -0.537   0.306  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.398   0.665   1.228  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.875   0.303   2.623  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.189   0.603   3.014  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.650   0.253   4.284  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.807  -0.405   5.177  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.502  -0.714   4.801  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.038  -0.365   3.531  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.047   1.142   1.302  0.00  0.00           O+0
HETATM   25  H   UNK     0      -3.095   4.715  -3.701  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.087   3.309  -3.166  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.058   3.793  -4.873  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.888   0.763  -3.901  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.090   2.127  -4.428  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.222   0.561  -2.814  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.992   3.554  -2.265  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.173   2.679  -3.240  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.117   3.417  -1.078  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.092   0.507  -0.750  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.095   2.281  -0.725  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.263   1.354   0.566  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.266   2.153   1.019  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.222   3.428   0.390  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.829  -1.360   0.645  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.498  -0.898   0.216  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.019   1.489   0.849  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.864   1.114   2.331  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.669   0.493   4.577  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.167  -0.677   6.166  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.842  -1.227   5.496  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.016  -0.614   3.254  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6   28   29                                             
CONECT    6    7   13    5   30                                             
CONECT    7    6    8   31   32                                             
CONECT    8    9   11    7   33                                             
CONECT    9    8   10                                                       
CONECT   10    9   34   35   36                                             
CONECT   11   12    8   37   38                                             
CONECT   12   24   13   11                                                  
CONECT   13   12   14    6                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   39   40                                             
CONECT   17   18   16   24   41                                             
CONECT   18   23   17   19                                                  
CONECT   19   18   20   42                                                  
CONECT   20   21   19   43                                                  
CONECT   21   20   22   44                                                  
CONECT   22   21   23   45                                                  
CONECT   23   22   18   46                                                  
CONECT   24   12   17                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
   -3.4570    3.7161   -3.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    2.8422   -4.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    2.6436   -3.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    3.1676   -2.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246    1.6940   -3.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    1.4028   -2.4519 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5640    2.6197   -2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    2.5208   -1.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3178    1.3686   -1.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991    1.3912   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    2.4373    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    1.4672    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    0.9712   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.1036   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.6624   -2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.5370    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    0.6645    1.2285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8748    0.3025    2.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890    0.6030    3.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    0.2528    4.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -0.4050    5.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -0.7142    4.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -0.3651    3.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    1.1422    1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953    4.7153   -3.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867    3.3093   -3.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581    3.7933   -4.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    0.7629   -3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    2.1273   -4.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    0.5614   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    3.5540   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    2.6788   -3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    3.4165   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    0.5068   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954    2.2807   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    1.3536    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    2.1533    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    3.4280    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -1.3602    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -0.8984    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    1.4892    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    1.1142    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6691    0.4934    4.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -0.6765    6.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -1.2270    5.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -0.6136    3.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 24  1  0
 20 21  2  0
 13 12  2  0
 21 22  1  0
 13 14  1  0
 22 23  2  0
 23 18  1  0
 17 18  1  0
 12 11  1  0
 14 15  2  0
 14 16  1  0
  8  9  1  0
  6  7  1  0
 11  8  1  0
  8  7  1  0
  6 13  1  0
 16 17  1  0
 17 24  1  0
  2  3  1  0
  3  5  1  0
  6  5  1  0
 18 19  2  0
  3  4  2  0
  2  1  1  0
 19 20  1  0
  9 10  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  6
 11 37  1  0
 11 38  1  0
  8 33  1  1
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
  6 30  1  6
  7 31  1  0
  7 32  1  0
  5 28  1  0
  5 29  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Methyl 2-[(2S,5R,7S)-7-methoxy-4-oxo-2-phenyl-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-yl]acetic acid	Generator

Chemical Formula

C₁₉H₂₂O₅

Average Mass

330.3800 Da

Monoisotopic Mass

330.14672 Da

IUPAC Name

methyl 2-[(2S,5R,7S)-7-methoxy-4-oxo-2-phenyl-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-yl]acetate

Traditional Name

methyl [(2S,5R,7S)-7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydro-1-benzopyran-5-yl]acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(C(=O)C1([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C2([H])[H]

InChI Identifier

InChI=1S/C19H22O5/c1-22-14-8-13(9-18(21)23-2)19-15(20)11-16(24-17(19)10-14)12-6-4-3-5-7-12/h3-7,13-14,16H,8-11H2,1-2H3/t13-,14+,16+/m1/s1

InChI Key

NDPUVIYBNQOYTR-YCPHGPKFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cryptocarya maclurei	JEOL database	Feng, R., et al, Phytochem. 90, 147 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

Not Available

Direct Parent

Benzopyrans

Alternative Parents

Substituents

Benzopyran
Dihydropyranone
Monocyclic benzene moiety
Benzenoid
Methyl ester
Vinylogous ester
Carboxylic acid ester
Ketone
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.05	ALOGPS
logP	1.82	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	18.02	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	89.45 m³·mol⁻¹	ChemAxon
Polarizability	35.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71712790

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Feng, R., et al. (2013). Feng, R., et al, Phytochem. 90, 147 (2013) . Phytochem..

Showing NP-Card for cryptogione I (NP0042147)

MOL for NP0042147 (cryptogione I)

3D MOL for NP0042147 (cryptogione I)

3D SDF for NP0042147 (cryptogione I)

3D-SDF for NP0042147 (cryptogione I)

PDB for NP0042147 (cryptogione I)

3D PDB for NP0042147 (cryptogione I)

SMILES for NP0042147 (cryptogione I)

INCHI for NP0042147 (cryptogione I)

Structure for NP0042147 (cryptogione I)

3D Structure for NP0042147 (cryptogione I)