(2S,3R,3aS,7aR)-2-(2H-1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-(prop-2-en-1-yl)-2,3,3a,6,7,7a-hexahydro-1-benzofuran-6-one

• ChemBase ID: 306312
• Molecular Formular: C21H24O6
• Molecular Mass: 372.41166
• Monoisotopic Mass: 372.15728849
• SMILES: c12c(ccc(c1)[C@H]1O[C@]3([C@@]([C@@H]1C)(C=C(C(=O)C3)CC=C)OC)OC)OCO2
• Canonical SMILES: C=CCC1=C[C@]2(OC)[C@H](C)[C@H](O[C@@]2(CC1=O)OC)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3/t13-,19+,20+,21-/m1/s1
• InChIKey: YVRYZXAHRGGELT-MZNUGIIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,3aS,7aR)-2-(2H-1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-(prop-2-en-1-yl)-2,3,3a,6,7,7a-hexahydro-1-benzofuran-6-one
• IUPAC Traditional name: kadsurin A
• Synonyms: Kadsurin A

Database IDs

• CAS Number: 99340-07-5

CALCULATED PROPERTIES

• Acid pKa: 14.876724
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7556067
• LogD (pH = 7.4): 3.7556067
• Log P: 3.7556067
• Molar Refractivity: 98.6399 cm^3
• Polarizability: 38.803486 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil