7-{[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methoxy}-2H-chromen-2-one

• ChemBase ID: 205507
• Molecular Formular: C24H28O5
• Molecular Mass: 396.47612
• Monoisotopic Mass: 396.193674
• SMILES: [C@]12([C@H](C(=O)C=C([C@H]1COc1cc3oc(=O)ccc3cc1)C)C([C@@H](CC2)O)(C)C)C
• Canonical SMILES: CC1=CC(=O)[C@H]2[C@@]([C@@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CC[C@H](C2(C)C)O
• InChI: InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3/t17-,20-,22-,24+/m1/s1
• InChIKey: HIQLOIOGTRDMIW-QSOCRCLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methoxy}-2H-chromen-2-one
• IUPAC Traditional name: 7-{[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methoxy}chromen-2-one

Database IDs

• PubChem SID: 164261417
• PubChem CID: 11876038

CALCULATED PROPERTIES

• Acid pKa: 14.693514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7136576
• LogD (pH = 7.4): 3.7136576
• Log P: 3.7136576
• Molar Refractivity: 111.3107 cm^3
• Polarizability: 42.993343 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds