7-{[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-2H-chromen-2-one

• ChemBase ID: 193344
• Molecular Formular: C24H30O4
• Molecular Mass: 382.4926
• Monoisotopic Mass: 382.21440944
• SMILES: [C@]12([C@H](C([C@H](CC2)O)(C)C)CCC(=C)[C@@H]1COc1cc2oc(=O)ccc2cc1)C
• Canonical SMILES: C=C1CC[C@@H]2[C@@]([C@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CC[C@@H](C2(C)C)O
• InChI: InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20-,21-,24-/m0/s1
• InChIKey: FCWYNTDTQPCVPG-FVLCUVFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-2H-chromen-2-one
• IUPAC Traditional name: 7-{[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}chromen-2-one

Database IDs

• PubChem SID: 164249254
• PubChem CID: 7565202

CALCULATED PROPERTIES

• Acid pKa: 19.489412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.335097
• LogD (pH = 7.4): 4.335097
• Log P: 4.335097
• Molar Refractivity: 109.5942 cm^3
• Polarizability: 42.917263 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds