(2S,3S,5S)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-5-(prop-2-en-1-yl)-2,3,5,6-tetrahydro-1-benzofuran-6-one

• ChemBase ID: 306393
• Molecular Formular: C20H20O5
• Molecular Mass: 340.3698
• Monoisotopic Mass: 340.13107374
• SMILES: c12c(ccc(c1)[C@H]1OC3=CC(=O)[C@@](C=C3[C@@H]1C)(CC=C)OC)OCO2
• Canonical SMILES: C=CC[C@]1(OC)C=C2C(=CC1=O)O[C@@H]([C@H]2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20O5/c1-4-7-20(22-3)10-14-12(2)19(25-16(14)9-18(20)21)13-5-6-15-17(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3/t12-,19-,20-/m0/s1
• InChIKey: HCKMSYACKQLOPY-OUWQEXSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,5S)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-5-(prop-2-en-1-yl)-2,3,5,6-tetrahydro-1-benzofuran-6-one
• IUPAC Traditional name: (2S,3S,5S)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran-6-one
• Synonyms: 1,6-Dihydro-4,7'-epoxy-1-methoxy- 3',4'-methylenedioxy-6-oxo-3,8'-lignan

Database IDs

• CAS Number: 57430-03-2

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1321886
• LogD (pH = 7.4): 3.1321886
• Log P: 3.1321886
• Molar Refractivity: 94.1443 cm^3
• Polarizability: 36.009567 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil