NP-MRD: Showing NP-Card for acetic acid 1-methyl-3-(2,2,6-trimethyl-7-oxa-bicyclo[4.1.0]hept-1-yl)-1-+ (NP0026740)

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Record Information

Version

2.0

Created at

2021-06-19 18:33:09 UTC

Updated at

2021-06-29 23:52:27 UTC

NP-MRD ID

NP0026740

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acetic acid 1-methyl-3-(2,2,6-trimethyl-7-oxa-bicyclo[4.1.0]hept-1-yl)-1-+

Provided By

JEOL Database JEOL Logo

Description

acetic acid 1-methyl-3-(2,2,6-trimethyl-7-oxa-bicyclo[4.1.0]hept-1-yl)-1-+ is found in Laurencia obtusa. acetic acid 1-methyl-3-(2,2,6-trimethyl-7-oxa-bicyclo[4.1.0]hept-1-yl)-1-+ was first documented in 2003 (Topcu, G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120333D          

 46 47  0  0  0  0            999 V2000
    3.0684    0.7300   -4.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    0.3203   -3.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    0.7187   -1.9423 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4160    1.6789   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    1.4697   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    1.3092   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164    0.3266    0.3835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9951   -0.0523    1.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    0.8880    1.8176 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7573    2.2186    2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022    0.2959    3.0136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7829   -0.5936    2.6539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4383   -1.5490    1.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1529   -0.8062    0.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6275   -1.8423   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -0.2388   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -0.4880   -1.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -1.2664   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -2.4384   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524   -1.0883   -1.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    0.3571   -5.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    1.4205   -4.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -0.3889   -3.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    1.8124   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    1.3064   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    2.6670   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    2.3110   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867    2.0347   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    2.2163    3.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    2.4739    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    3.0093    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    1.0963    3.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -0.2807    3.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -1.1680    3.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    0.0251    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668   -2.1488    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3580   -2.6432   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -1.3871   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662   -1.0052   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    0.6046    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.1221   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -2.9133   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -2.1072    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -3.1642   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
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  3  2  1  0  0  0  0
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 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 19 44  1  0  0  0  0
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 19 46  1  0  0  0  0
M  END

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    3.0684    0.7300   -4.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    0.3203   -3.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    0.7187   -1.9423 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4160    1.6789   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    1.4697   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    1.3092   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164    0.3266    0.3835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9951   -0.0523    1.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    0.8880    1.8176 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7573    2.2186    2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022    0.2959    3.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3180   -0.4880   -1.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -1.2664   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4524   -1.0883   -1.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    0.3571   -5.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    1.4205   -4.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -0.3889   -3.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    1.8124   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    1.3064   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    2.6670   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    2.3110   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867    2.0347   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    2.2163    3.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    2.4739    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    3.0093    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192120333D          

 46 47  0  0  0  0            999 V2000
    3.0684    0.7300   -4.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    0.3203   -3.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    0.7187   -1.9423 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4160    1.6789   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    1.4697   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026740

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])[C@](OC(=O)C([H])([H])[H])(C(\[H])=C(\[H])[C@@]12O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O3/c1-7-15(5,19-13(2)18)11-12-17-14(3,4)9-8-10-16(17,6)20-17/h7,11-12H,1,8-10H2,2-6H3/b12-11-/t15-,16+,17-/m0/s1

> <INCHI_KEY>
SKWFLUMWSWSGSJ-VKBZYEAPSA-N

> <FORMULA>
C17H26O3

> <MOLECULAR_WEIGHT>
278.392

> <EXACT_MASS>
278.188194697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.496530688663498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4Z)-3-methyl-5-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl acetate

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.6646451200000003

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.281401312314703

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
79.75789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4Z)-3-methyl-5-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    3.0684    0.7300   -4.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    0.3203   -3.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    0.7187   -1.9423 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4160    1.6789   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    1.4697   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    1.3092   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164    0.3266    0.3835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9951   -0.0523    1.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    0.8880    1.8176 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7573    2.2186    2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022    0.2959    3.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -0.5936    2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   -1.5490    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -0.8062    0.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6275   -1.8423   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -0.2388   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -0.4880   -1.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -1.2664   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -2.4384   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524   -1.0883   -1.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    0.3571   -5.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    1.4205   -4.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -0.3889   -3.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    1.8124   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    1.3064   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    2.6670   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    2.3110   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867    2.0347   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    2.2163    3.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    2.4739    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    3.0093    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    1.0963    3.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -0.2807    3.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -1.1680    3.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    0.0251    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668   -2.1488    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -2.2585    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -2.3061   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -2.6432   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -1.3871   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662   -1.0052   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    0.6046    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.1221   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -2.9133   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -2.1072    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -3.1642   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0
 14  7  1  0
  3  2  1  0
  7  9  1  0
  2  1  2  3
  9 11  1  0
  3  4  1  0
  3 17  1  1
  9 10  1  6
 14 15  1  6
 12 13  1  0
 14 16  1  0
  7  6  1  6
 17 18  1  0
 12 11  1  0
 18 19  1  0
  6  5  2  0
 18 20  2  0
 13 14  1  0
  9  8  1  0
  7  8  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 11 32  1  0
 11 33  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
  6 28  1  0
  5 27  1  0
  2 23  1  0
  1 21  1  0
  1 22  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.068   0.730  -4.391  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.251   0.320  -3.410  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.284   0.719  -1.942  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.416   1.679  -1.526  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.984   1.470  -1.653  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.027   1.309  -0.721  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.116   0.327   0.384  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.995  -0.052   1.210  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.100   0.888   1.818  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.757   2.219   2.059  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.602   0.296   3.014  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.783  -0.594   2.654  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.438  -1.549   1.517  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.153  -0.806   0.184  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.628  -1.842  -0.828  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.483  -0.239  -0.367  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.318  -0.488  -1.155  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.429  -1.266  -1.148  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.229  -2.438  -0.236  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.452  -1.088  -1.794  0.00  0.00           O+0
HETATM   21  H   UNK     0       2.944   0.357  -5.403  0.00  0.00           H+0
HETATM   22  H   UNK     0       3.887   1.421  -4.217  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.467  -0.389  -3.671  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.429   1.812  -0.437  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.408   1.306  -1.799  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.308   2.667  -1.990  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.831   2.311  -2.332  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.787   2.035  -0.758  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.285   2.216   3.019  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.491   2.474   1.289  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.001   3.009   2.087  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.962   1.096   3.672  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.124  -0.281   3.601  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.080  -1.168   3.539  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.646   0.025   2.386  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.567  -2.149   1.812  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.265  -2.259   1.382  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.297  -2.306  -0.471  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.358  -2.643  -0.989  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.416  -1.387  -1.801  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.266  -1.005  -0.382  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.845   0.605   0.230  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.370   0.122  -1.396  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.195  -2.913  -0.041  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.821  -2.107   0.723  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.563  -3.164  -0.708  0.00  0.00           H+0
CONECT    1    2   21   22                                                  
CONECT    2    3    1   23                                                  
CONECT    3    5    2    4   17                                             
CONECT    4    3   24   25   26                                             
CONECT    5    3    6   27                                                  
CONECT    6    7    5   28                                                  
CONECT    7   14    9    6    8                                             
CONECT    8    9    7                                                       
CONECT    9    7   11   10    8                                             
CONECT   10    9   29   30   31                                             
CONECT   11    9   12   32   33                                             
CONECT   12   13   11   34   35                                             
CONECT   13   12   14   36   37                                             
CONECT   14    7   15   16   13                                             
CONECT   15   14   38   39   40                                             
CONECT   16   14   41   42   43                                             
CONECT   17    3   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   44   45   46                                             
CONECT   20   18                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    2                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29   10                                                            
CONECT   30   10                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

RDKit          3D

46 47  0  0  0  0  0  0  0  0999 V2000
    3.0684    0.7300   -4.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    0.3203   -3.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    0.7187   -1.9423 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4160    1.6789   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    1.4697   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    1.3092   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164    0.3266    0.3835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9951   -0.0523    1.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    0.8880    1.8176 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7573    2.2186    2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022    0.2959    3.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -0.5936    2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   -1.5490    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -0.8062    0.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6275   -1.8423   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -0.2388   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -0.4880   -1.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -1.2664   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -2.4384   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524   -1.0883   -1.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    0.3571   -5.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    1.4205   -4.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -0.3889   -3.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    1.8124   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    1.3064   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    2.6670   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    2.3110   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867    2.0347   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    2.2163    3.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    2.4739    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    3.0093    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    1.0963    3.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -0.2807    3.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -1.1680    3.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    0.0251    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668   -2.1488    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -2.2585    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -2.3061   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -2.6432   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -1.3871   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662   -1.0052   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    0.6046    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.1221   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -2.9133   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -2.1072    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -3.1642   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0
 14  7  1  0
  3  2  1  0
  7  9  1  0
  2  1  2  3
  9 11  1  0
  3  4  1  0
  3 17  1  1
  9 10  1  6
 14 15  1  6
 12 13  1  0
 14 16  1  0
  7  6  1  6
 17 18  1  0
 12 11  1  0
 18 19  1  0
  6  5  2  0
 18 20  2  0
 13 14  1  0
  9  8  1  0
  7  8  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 11 32  1  0
 11 33  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
  6 28  1  0
  5 27  1  0
  2 23  1  0
  1 21  1  0
  1 22  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₆O₃

Average Mass

278.3920 Da

Monoisotopic Mass

278.18819 Da

IUPAC Name

(3S,4Z)-3-methyl-5-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl acetate

Traditional Name

(3S,4Z)-3-methyl-5-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])[C@](OC(=O)C([H])([H])[H])(C(\[H])=C(\[H])[C@@]12O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C17H26O3/c1-7-15(5,19-13(2)18)11-12-17-14(3,4)9-8-10-16(17,6)20-17/h7,11-12H,1,8-10H2,2-6H3/b12-11-/t15-,16+,17-/m0/s1

InChI Key

SKWFLUMWSWSGSJ-VKBZYEAPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Laurencia obtusa	JEOL database	Topcu, G., et al, J. Nat. Prod. 66, 1505 (2003)

Chemical Taxonomy

Classification

Not classified

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	4.29	ALOGPS
logP	3.66	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.76 m³·mol⁻¹	ChemAxon
Polarizability	31.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Topcu, G., et al. (2003). Topcu, G., et al, J. Nat. Prod. 66, 1505 (2003). J. Nat. Prod..

Showing NP-Card for acetic acid 1-methyl-3-(2,2,6-trimethyl-7-oxa-bicyclo[4.1.0]hept-1-yl)-1-+ (NP0026740)

MOL for NP0026740 (acetic acid 1-methyl-3-(2,2,6-trimethyl-7-oxa-bicyclo[4.1.0]hept-1-yl)-1-+)

3D MOL for NP0026740 (acetic acid 1-methyl-3-(2,2,6-trimethyl-7-oxa-bicyclo[4.1.0]hept-1-yl)-1-+)

3D SDF for NP0026740 (acetic acid 1-methyl-3-(2,2,6-trimethyl-7-oxa-bicyclo[4.1.0]hept-1-yl)-1-+)

3D-SDF for NP0026740 (acetic acid 1-methyl-3-(2,2,6-trimethyl-7-oxa-bicyclo[4.1.0]hept-1-yl)-1-+)

PDB for NP0026740 (acetic acid 1-methyl-3-(2,2,6-trimethyl-7-oxa-bicyclo[4.1.0]hept-1-yl)-1-+)

3D PDB for NP0026740 (acetic acid 1-methyl-3-(2,2,6-trimethyl-7-oxa-bicyclo[4.1.0]hept-1-yl)-1-+)

SMILES for NP0026740 (acetic acid 1-methyl-3-(2,2,6-trimethyl-7-oxa-bicyclo[4.1.0]hept-1-yl)-1-+)

INCHI for NP0026740 (acetic acid 1-methyl-3-(2,2,6-trimethyl-7-oxa-bicyclo[4.1.0]hept-1-yl)-1-+)

Structure for NP0026740 (acetic acid 1-methyl-3-(2,2,6-trimethyl-7-oxa-bicyclo[4.1.0]hept-1-yl)-1-+)

3D Structure for NP0026740 (acetic acid 1-methyl-3-(2,2,6-trimethyl-7-oxa-bicyclo[4.1.0]hept-1-yl)-1-+)