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

• ChemBase ID: 195175
• Molecular Formular: C24H28O4
• Molecular Mass: 380.47672
• Monoisotopic Mass: 380.19875938
• SMILES: [C@]12([C@@H](C(C(=O)CC2)(C)C)CC=C([C@@H]1COc1cc2oc(=O)ccc2cc1)C)C
• Canonical SMILES: CC1=CC[C@H]2[C@@]([C@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CCC(=O)C2(C)C
• InChI: InChI=1S/C24H28O4/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/h5-8,10,13,18,20H,9,11-12,14H2,1-4H3/t18-,20+,24-/m0/s1
• InChIKey: VPAXJOUATWLOPR-NRYAXDJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251085
• PubChem CID: 1757337

CALCULATED PROPERTIES

• Acid pKa: 19.980951
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8406906
• LogD (pH = 7.4): 4.8406906
• Log P: 4.8406906
• Molar Refractivity: 109.8444 cm^3
• Polarizability: 42.370037 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds