7-{[(6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-decahydronaphthalen-2-yl]methoxy}-2H-chromen-2-one

• ChemBase ID: 192194
• Molecular Formular: C24H32O5
• Molecular Mass: 400.50788
• Monoisotopic Mass: 400.22497412
• SMILES: [C@@]12(C(C([C@H](CC2)O)(C)C)CCC(C1(O)C)COc1cc2oc(=O)ccc2cc1)C
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OCC1CCC2[C@](C1(C)O)(C)CC[C@@H](C2(C)C)O
• InChI: InChI=1S/C24H32O5/c1-22(2)19-9-7-16(24(4,27)23(19,3)12-11-20(22)25)14-28-17-8-5-15-6-10-21(26)29-18(15)13-17/h5-6,8,10,13,16,19-20,25,27H,7,9,11-12,14H2,1-4H3/t16?,19?,20-,23-,24?/m0/s1
• InChIKey: VVIUWTVZXUPZRI-LOBXBJMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-decahydronaphthalen-2-yl]methoxy}-2H-chromen-2-one
• IUPAC Traditional name: 7-{[(6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-hexahydro-2H-naphthalen-2-yl]methoxy}chromen-2-one

Database IDs

• PubChem SID: 164248104
• PubChem CID: 42648574

CALCULATED PROPERTIES

• Acid pKa: 14.294526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4870458
• LogD (pH = 7.4): 3.4870458
• Log P: 3.4870458
• Molar Refractivity: 111.323 cm^3
• Polarizability: 43.781742 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds