NP-MRD: Showing NP-Card for (5z)-3-[(7-chloro-2h-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-[(4-methoxyphenyl)methylidene]oxolan-2-one (NP0260322)

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Record Information

Version

2.0

Created at

2022-09-08 02:27:02 UTC

Updated at

2022-09-08 02:27:02 UTC

NP-MRD ID

NP0260322

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5z)-3-[(7-chloro-2h-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-[(4-methoxyphenyl)methylidene]oxolan-2-one

Description

CYANOBACTERIN (RACEMIC) belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on CYANOBACTERIN (RACEMIC).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082204272D          

 30 33  0  0  0  0            999 V2000
    9.6676   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8471   -0.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3622   -0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0568    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074    1.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882    3.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8173    3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2128    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6977    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 12 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  2  0  0  0  0
  3 30  1  0  0  0  0
M  END

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
    5.4090    3.8552    2.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961    3.5008    1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237    2.4008    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    2.1791   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443    1.1081   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772    0.2108   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -0.8890   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -1.2836   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   -0.6668    1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677   -0.8300    1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -0.4093    2.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364   -1.6071   -0.0180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6679   -0.5955   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    0.2297   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280   -0.0825   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1522    0.7188   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8424    0.3000   -0.6516 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8575    1.8817    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    2.2017    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    1.3751    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    3.4027    1.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    4.0126    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225    2.8706    0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -2.3394   -0.2684 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0717   -3.2459    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -3.0939   -1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -3.7837   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -4.1093   -1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    0.4448    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    1.5311    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327    4.2841    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    2.9773    3.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    4.5663    2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040    2.8261   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    0.9468   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -1.4018   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757   -2.2445    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089    0.0839   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -1.0705   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482   -1.0018   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    1.6698    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    4.4612    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010    4.7295    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -2.6844    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -2.4374   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -4.8868   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056   -3.6060   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822   -3.5507   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -3.8811   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -5.1338   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -4.2323   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -0.2463    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    1.6785    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 20  2  0
 12 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 24  8  1  0
 20 14  1  0
 19 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
 12 37  1  1
 13 38  1  0
 13 39  1  0
 15 40  1  0
 22 42  1  0
 22 43  1  0
 20 41  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
M  END


  Mrv1652309082204272D          

 30 33  0  0  0  0            999 V2000
    9.6676   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8471   -0.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3622   -0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0568    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074    1.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882    3.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8173    3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2128    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6977    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 12 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  2  0  0  0  0
  3 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260322

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(\C=C2/OC(=O)C(CC3=CC(Cl)=C4OCOC4=C3)C2(O)C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23ClO6/c1-13(2)23(26)17(8-15-9-18(24)21-19(10-15)28-12-29-21)22(25)30-20(23)11-14-4-6-16(27-3)7-5-14/h4-7,9-11,13,17,26H,8,12H2,1-3H3/b20-11-

> <INCHI_KEY>
YYPUQBCQRSMSKU-JAIQZWGSSA-N

> <FORMULA>
C23H23ClO6

> <MOLECULAR_WEIGHT>
430.88

> <EXACT_MASS>
430.1183162

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.87501317938616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-3-[(7-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-4-(propan-2-yl)oxolan-2-one

> <JCHEM_LOGP>
4.412937632

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.859436877285734

> <JCHEM_PKA_STRONGEST_BASIC>
-3.73508230987522

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
111.98600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-3-[(7-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-[(4-methoxyphenyl)methylidene]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      18.046  -1.567   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.515  -1.728   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      15.609  -0.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.078  -0.643   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.173   0.603   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.799   2.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.894   3.256   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.362   3.095   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.592   1.761   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.086   2.081   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.941   1.051   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       4.924  -0.237   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.332   4.239   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.871   5.709   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.350   5.394   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.860   5.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.859   6.854   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.331   2.171   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.236   0.925   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   14                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   12    8   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    6   30                                                       
CONECT   30   29    3                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₃ClO₆

Average Mass

430.8800 Da

Monoisotopic Mass

430.11832 Da

IUPAC Name

(5Z)-3-[(7-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-4-(propan-2-yl)oxolan-2-one

Traditional Name

(5Z)-3-[(7-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-[(4-methoxyphenyl)methylidene]oxolan-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(\C=C2/OC(=O)C(CC3=CC(Cl)=C4OCOC4=C3)C2(O)C(C)C)C=C1

InChI Identifier

InChI=1S/C23H23ClO6/c1-13(2)23(26)17(8-15-9-18(24)21-19(10-15)28-12-29-21)22(25)30-20(23)11-14-4-6-16(27-3)7-5-14/h4-7,9-11,13,17,26H,8,12H2,1-3H3/b20-11-

InChI Key

YYPUQBCQRSMSKU-JAIQZWGSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Aryl chloride
Aryl halide
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Oxolane
Enol ester
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Oxacycle
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organochloride
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	4.41	ChemAxon
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.99 m³·mol⁻¹	ChemAxon
Polarizability	44.88 Å³	ChemAxon
Number of Rings	4	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

4532012

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5384749

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5z)-3-[(7-chloro-2h-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-[(4-methoxyphenyl)methylidene]oxolan-2-one (NP0260322)

MOL for NP0260322 ((5z)-3-[(7-chloro-2h-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-[(4-methoxyphenyl)methylidene]oxolan-2-one)

3D MOL for NP0260322 ((5z)-3-[(7-chloro-2h-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-[(4-methoxyphenyl)methylidene]oxolan-2-one)

3D SDF for NP0260322 ((5z)-3-[(7-chloro-2h-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-[(4-methoxyphenyl)methylidene]oxolan-2-one)

3D-SDF for NP0260322 ((5z)-3-[(7-chloro-2h-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-[(4-methoxyphenyl)methylidene]oxolan-2-one)

PDB for NP0260322 ((5z)-3-[(7-chloro-2h-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-[(4-methoxyphenyl)methylidene]oxolan-2-one)

3D PDB for NP0260322 ((5z)-3-[(7-chloro-2h-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-[(4-methoxyphenyl)methylidene]oxolan-2-one)

SMILES for NP0260322 ((5z)-3-[(7-chloro-2h-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-[(4-methoxyphenyl)methylidene]oxolan-2-one)

INCHI for NP0260322 ((5z)-3-[(7-chloro-2h-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-[(4-methoxyphenyl)methylidene]oxolan-2-one)

Structure for NP0260322 ((5z)-3-[(7-chloro-2h-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-[(4-methoxyphenyl)methylidene]oxolan-2-one)

3D Structure for NP0260322 ((5z)-3-[(7-chloro-2h-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-[(4-methoxyphenyl)methylidene]oxolan-2-one)