(1S,5S,6R,7R)-7-(3,4-dimethoxyphenyl)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione

• ChemBase ID: 306390
• Molecular Formular: C21H24O5
• Molecular Mass: 356.41226
• Monoisotopic Mass: 356.16237387
• SMILES: [C@H]1([C@H]([C@]2(C=C(C(=O)[C@H]1C2=O)OC)CC=C)C)c1ccc(c(c1)OC)OC
• Canonical SMILES: C=CC[C@@]12C=C(OC)C(=O)[C@@H](C2=O)[C@@H]([C@H]1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H24O5/c1-6-9-21-11-16(26-5)19(22)18(20(21)23)17(12(21)2)13-7-8-14(24-3)15(10-13)25-4/h6-8,10-12,17-18H,1,9H2,2-5H3/t12-,17+,18-,21-/m1/s1
• InChIKey: IYEJIWMVJJRSMG-RQJAOHDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S,6R,7R)-7-(3,4-dimethoxyphenyl)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione
• IUPAC Traditional name: (1S,5S,6R,7R)-7-(3,4-dimethoxyphenyl)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione
• Synonyms: Kadsurenin D

Database IDs

• CAS Number: 140669-89-2

CALCULATED PROPERTIES

• Acid pKa: 14.450501
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.568814
• LogD (pH = 7.4): 3.568814
• Log P: 3.568814
• Molar Refractivity: 99.965 cm^3
• Polarizability: 38.20628 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder