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

• ChemBase ID: 305342
• Molecular Formular: C15H18O4
• Molecular Mass: 262.30102
• Monoisotopic Mass: 262.12050906
• SMILES: C1(=O)C=C([C@H]2[C@](C1)(C[C@]1(C(=C(C(=O)O1)C)C2)O)C)C
• Canonical SMILES: O=C1C=C(C)[C@H]2[C@@](C1)(C)C[C@]1(C(=C(C(=O)O1)C)C2)O
• InChI: InChI=1S/C15H18O4/c1-8-4-10(16)6-14(3)7-15(18)12(5-11(8)14)9(2)13(17)19-15/h4,11,18H,5-7H2,1-3H3/t11-,14+,15-/m0/s1
• InChIKey: PASWZWOWOOCKAU-GLQYFDAESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1253106-58-9

CALCULATED PROPERTIES

• Acid pKa: 11.248854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0385451
• LogD (pH = 7.4): 2.0384843
• Log P: 2.0385458
• Molar Refractivity: 70.1946 cm^3
• Polarizability: 27.170921 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder