(3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,5aH,6H,7H,9aH,9bH-naphtho[1,2-b]furan-4-yl 2-methylprop-2-enoate

• ChemBase ID: 305906
• Molecular Formular: C19H24O5
• Molecular Mass: 332.39086
• Monoisotopic Mass: 332.16237387
• SMILES: C1C=C([C@H]2[C@]([C@@H]1O)(C[C@@H]([C@@H]1[C@@H]2OC(=O)C1=C)OC(=O)C(=C)C)C)C
• Canonical SMILES: CC1=CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](C2)OC(=O)C(=C)C)C)O
• InChI: InChI=1S/C19H24O5/c1-9(2)17(21)23-12-8-19(5)13(20)7-6-10(3)15(19)16-14(12)11(4)18(22)24-16/h6,12-16,20H,1,4,7-8H2,2-3,5H3/t12-,13+,14+,15+,16-,19-/m0/s1
• InChIKey: HMSQLCOJKRNFGH-QHJVRGJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,5aH,6H,7H,9aH,9bH-naphtho[1,2-b]furan-4-yl 2-methylprop-2-enoate
• IUPAC Traditional name: (3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,6H,7H,9aH,9bH-naphtho[1,2-b]furan-4-yl 2-methylprop-2-enoate
• Synonyms: 8α-Methacryloyloxybalchanin

Database IDs

• CAS Number: 104021-39-8

CALCULATED PROPERTIES

• Acid pKa: 14.621317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6283247
• LogD (pH = 7.4): 2.6283247
• Log P: 2.6283247
• Molar Refractivity: 88.4354 cm^3
• Polarizability: 34.98373 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder