(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl methyl carbonate

• ChemBase ID: 188490
• Molecular Formular: C17H20O6
• Molecular Mass: 320.3371
• Monoisotopic Mass: 320.12598836
• SMILES: [C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@H](CC(=C1C(=O)C=C2C)C)OC(=O)OC)C
• Canonical SMILES: COC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C
• InChI: InChI=1S/C17H20O6/c1-7-5-10(18)12-8(2)6-11(22-17(20)21-4)14-9(3)16(19)23-15(14)13(7)12/h5,9,11,13-15H,6H2,1-4H3/t9-,11-,13-,14+,15+/m0/s1
• InChIKey: WBFTYXFEVUSNHU-RDEFGAFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl methyl carbonate
• IUPAC Traditional name: (3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl methyl carbonate

Database IDs

• PubChem SID: 164244400
• PubChem CID: 11873806

CALCULATED PROPERTIES

• Acid pKa: 15.017214
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1817918
• LogD (pH = 7.4): 2.1817918
• Log P: 2.1817918
• Molar Refractivity: 81.0621 cm^3
• Polarizability: 31.750277 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds