(3E)-3-{2-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one

• ChemBase ID: 206919
• Molecular Formular: C20H30O5
• Molecular Mass: 350.4492
• Monoisotopic Mass: 350.20932406
• SMILES: [C@]12([C@@H]([C@@](C(CC2)O)(CO)C)CCC(=C)[C@H]1C/C=C\1/C(=O)OCC1O)C
• Canonical SMILES: OC[C@]1(C)C(O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1\C(O)COC1=O)C
• InChI: InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15?,16+,17?,19+,20+/m1/s1
• InChIKey: BOJKULTULYSRAS-SSRKZONRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-{2-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one
• IUPAC Traditional name: (3E)-3-{2-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one

Database IDs

• PubChem SID: 164262829
• PubChem CID: 16401724

CALCULATED PROPERTIES

• Acid pKa: 13.477876
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6623217
• LogD (pH = 7.4): 1.6623213
• Log P: 1.6623217
• Molar Refractivity: 94.9305 cm^3
• Polarizability: 37.537582 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds