(4aR,8aS,9aS)-3,5,8a-trimethyl-2H,4H,4aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2,7-dione

• ChemBase ID: 305273
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: C1(=O)C=C([C@H]2[C@](C1)(C[C@H]1C(=C(C(=O)O1)C)C2)C)C
• Canonical SMILES: O=C1C=C(C)[C@H]2[C@@](C1)(C)C[C@H]1C(=C(C(=O)O1)C)C2
• InChI: InChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h4,12-13H,5-7H2,1-3H3/t12-,13-,15+/m0/s1
• InChIKey: HVQUXKMKKKGSSD-KCQAQPDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS,9aS)-3,5,8a-trimethyl-2H,4H,4aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2,7-dione
• IUPAC Traditional name: (4aR,8aS,9aS)-3,5,8a-trimethyl-4H,4aH,8H,9H,9aH-naphtho[2,3-b]furan-2,7-dione
• Synonyms: 2-Oxoeudesma-3,7(11)-dien-12,8-olide; Chlorantholide B

Database IDs

• CAS Number: 1372558-34-3

CALCULATED PROPERTIES

• Acid pKa: 15.084334
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4569314
• LogD (pH = 7.4): 2.4569314
• Log P: 2.4569314
• Molar Refractivity: 68.6169 cm^3
• Polarizability: 26.52878 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder