(2S,3R,3aR)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one

• ChemBase ID: 305876
• Molecular Formular: C21H24O5
• Molecular Mass: 356.41226
• Monoisotopic Mass: 356.16237387
• SMILES: C1(=C[C@@]2(C(=CC1=O)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)OC)OC)CC=C
• Canonical SMILES: C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21-/m1/s1
• InChIKey: VDYACOATPFOZIO-HBUDHLSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,3aR)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one
• IUPAC Traditional name: denudatin B
• Synonyms: Denudatin B

Database IDs

• CAS Number: 87402-88-8

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2351692
• LogD (pH = 7.4): 3.2351692
• Log P: 3.2351692
• Molar Refractivity: 101.205 cm^3
• Polarizability: 38.57648 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil