7-{[(3aR,4S,7aS)-1,1,3a,5-tetramethyl-2-oxo-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]methoxy}-2H-chromen-2-one

• ChemBase ID: 205892
• Molecular Formular: C23H26O4
• Molecular Mass: 366.45014
• Monoisotopic Mass: 366.18310931
• SMILES: [C@]12([C@@H](C(C(=O)C2)(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)CC(=O)C2(C)C
• InChI: InChI=1S/C23H26O4/c1-14-5-9-19-22(2,3)20(24)12-23(19,4)17(14)13-26-16-8-6-15-7-10-21(25)27-18(15)11-16/h5-8,10-11,17,19H,9,12-13H2,1-4H3/t17-,19+,23-/m0/s1
• InChIKey: BUPDBEMKWPDILI-GWJPWWOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(3aR,4S,7aS)-1,1,3a,5-tetramethyl-2-oxo-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]methoxy}-2H-chromen-2-one
• IUPAC Traditional name: 7-{[(3aR,4S,7aS)-1,1,3a,5-tetramethyl-2-oxo-3,4,7,7a-tetrahydroinden-4-yl]methoxy}chromen-2-one

Database IDs

• PubChem SID: 164261802
• PubChem CID: 11876084

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.396122
• LogD (pH = 7.4): 4.396122
• Log P: 4.396122
• Molar Refractivity: 105.2434 cm^3
• Polarizability: 40.5281 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Genuine Natural Compounds