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

• ChemBase ID: 305395
• Molecular Formular: C15H18O5
• Molecular Mass: 278.30042
• Monoisotopic Mass: 278.11542368
• SMILES: C1(=O)C=C([C@H]2[C@](C1)([C@@H]([C@]1(C(=C(C(=O)O1)C)C2)O)O)C)C
• Canonical SMILES: O=C1C=C(C)[C@H]2[C@@](C1)(C)[C@H](O)[C@]1(C(=C(C(=O)O1)C)C2)O
• InChI: InChI=1S/C15H18O5/c1-7-4-9(16)6-14(3)10(7)5-11-8(2)12(17)20-15(11,19)13(14)18/h4,10,13,18-19H,5-6H2,1-3H3/t10-,13-,14-,15+/m0/s1
• InChIKey: MNNCBMRTYDNEHU-FBUXBERBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1372558-36-5

CALCULATED PROPERTIES

• Acid pKa: 10.353026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.348245
• LogD (pH = 7.4): 1.347768
• Log P: 1.3482511
• Molar Refractivity: 71.2917 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