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

• ChemBase ID: 306359
• Molecular Formular: C22H26O6
• Molecular Mass: 386.43824
• Monoisotopic Mass: 386.17293855
• SMILES: c1(c(c(cc(c1)[C@H]1OC2=CC(=O)C(=C[C@]2([C@@H]1C)OC)CC=C)OC)OC)OC
• Canonical SMILES: C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@@H]([C@H]2C)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H26O6/c1-7-8-14-12-22(27-6)13(2)20(28-19(22)11-16(14)23)15-9-17(24-3)21(26-5)18(10-15)25-4/h7,9-13,20H,1,8H2,2-6H3/t13-,20+,22-/m1/s1
• InChIKey: MRRHZTMSIVTFSK-ZTHZXAOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62163-24-0

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.077498
• LogD (pH = 7.4): 3.077498
• Log P: 3.077498
• Molar Refractivity: 107.6682 cm^3
• Polarizability: 41.10576 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder