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

• ChemBase ID: 305440
• Molecular Formular: C15H18O5
• Molecular Mass: 278.30042
• Monoisotopic Mass: 278.11542368
• SMILES: C1(=O)C=C([C@]2([C@](C1)(C[C@]1(C(=C(C(=O)O1)C)C2)O)C)O)C
• Canonical SMILES: O=C1C=C(C)[C@]2([C@@](C1)(C)C[C@]1(C(=C(C(=O)O1)C)C2)O)O
• InChI: InChI=1S/C15H18O5/c1-8-4-10(16)5-13(3)7-15(19)11(6-14(8,13)18)9(2)12(17)20-15/h4,18-19H,5-7H2,1-3H3/t13-,14-,15+/m1/s1
• InChIKey: JIZRASYKBRQXEG-KFWWJZLASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: ?

CALCULATED PROPERTIES

• Acid pKa: 11.238835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0351527
• LogD (pH = 7.4): 1.0350906
• Log P: 1.0351535
• Molar Refractivity: 71.5687 cm^3
• Polarizability: 27.828102 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder