(3S,3aS,9aS,9bS)-3,6,9-trimethyl-2H,3H,3aH,4H,5H,7H,8H,9H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

• ChemBase ID: 205429
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: [C@H]12[C@@H]3C(=C(CC[C@H]2[C@@H](C(=O)O1)C)C)C(=O)CC3C
• Canonical SMILES: C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2C(C)CC1=O)C
• InChI: InChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h8-10,13-14H,4-6H2,1-3H3/t8?,9-,10-,13-,14-/m0/s1
• InChIKey: NBGLHQUCXXCSLL-TXZLVTIWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3aS,9aS,9bS)-3,6,9-trimethyl-2H,3H,3aH,4H,5H,7H,8H,9H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione
• IUPAC Traditional name: (3S,3aS,9aS,9bS)-3,6,9-trimethyl-3H,3aH,4H,5H,8H,9H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

Database IDs

• PubChem SID: 164261339
• PubChem CID: 16401371

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5123715
• LogD (pH = 7.4): 2.5123715
• Log P: 2.5123715
• Molar Refractivity: 67.8896 cm^3
• Polarizability: 26.772617 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds