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

• ChemBase ID: 221640
• Molecular Formular: C24H32O5
• Molecular Mass: 400.50788
• Monoisotopic Mass: 400.22497412
• SMILES: [C@]12([C@H](C([C@H](CC2)O)(C)C)CC[C@]([C@@H]1COc1cc2oc(=O)ccc2cc1)(O)C)C
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OC[C@H]1[C@](C)(O)CC[C@@H]2[C@@]1(C)CC[C@@H](C2(C)C)O
• InChI: InChI=1S/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3/t18-,19+,20-,23+,24+/m0/s1
• InChIKey: WNANPKYNOALKIV-ABPIBVIQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277550
• PubChem CID: 11874659

CALCULATED PROPERTIES

• Acid pKa: 14.699054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3311381
• LogD (pH = 7.4): 3.3311384
• Log P: 3.3311384
• Molar Refractivity: 111.477 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