Structure Database (LMSD)

Common Name
(+)-subersic acid
Systematic Name
4-hydroxy-3-{(2E)-3-methyl-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl}benzoic acid
Synonyms
LM ID
LMPR0104030011
Status
Active
Exact Mass
Calculate m/z
410.282095
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
RIYHRKNIDKXDII-UEKCLBEQSA-N
InChi (Click to copy)
InChI=1S/C27H38O3/c1-18(7-10-20-17-21(25(29)30)11-13-23(20)28)8-12-22-19(2)9-14-24-26(3,4)15-6-16-27(22,24)5/h7,11,13,17,24,28H,6,8-10,12,14-16H2,1-5H3,(H,29,30)/b18-7+/t24-,27+/m0/s1
SMILES (Click to copy)
C1(C)(CCC[C@@]2(C)[C@@]1([H])CCC(C)=C2CC/C(/C)=C/CC1C(O)=CC=C(C(O)=O)C=1)C

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 438.21
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.30
Molar Refractivity 122.92

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Updated at
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