(3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,9bH-naphtho[1,2-b]furan-8-yl acetate

• ChemBase ID: 204288
• Molecular Formular: C17H20O4
• Molecular Mass: 288.3383
• Monoisotopic Mass: 288.13615912
• SMILES: [C@@H]12c3c(c(cc(c3C)OC(=O)C)C)CC[C@H]2[C@@H](C(=O)O1)C
• Canonical SMILES: CC(=O)Oc1cc(C)c2c(c1C)[C@@H]1OC(=O)[C@H]([C@@H]1CC2)C
• InChI: InChI=1S/C17H20O4/c1-8-7-14(20-11(4)18)10(3)15-12(8)5-6-13-9(2)17(19)21-16(13)15/h7,9,13,16H,5-6H2,1-4H3/t9-,13-,16+/m0/s1
• InChIKey: ZWPKGSNVVQTUMS-UOWOHEGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,9bH-naphtho[1,2-b]furan-8-yl acetate
• IUPAC Traditional name: (3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-3H,3aH,4H,5H,9bH-naphtho[1,2-b]furan-8-yl acetate

Database IDs

• PubChem SID: 164260198
• PubChem CID: 6543717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.52555
• LogD (pH = 7.4): 3.52555
• Log P: 3.52555
• Molar Refractivity: 78.0908 cm^3
• Polarizability: 30.411894 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds