(4S,12E)-20-(2H-1,3-benzodioxol-5-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 226953
• Molecular Formular: C29H30O8
• Molecular Mass: 506.5437
• Monoisotopic Mass: 506.19406792
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(c1cc3c(OCO3)cc1)CC(=O)O2)C
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H30O8/c1-17-7-6-10-20(30)9-5-3-4-8-19-14-24-27(28(33-2)26(19)29(32)36-17)21(15-25(31)37-24)18-11-12-22-23(13-18)35-16-34-22/h4,8,11-14,17,21H,3,5-7,9-10,15-16H2,1-2H3/b8-4+/t17-,21?/m0/s1
• InChIKey: RATAOJLOWRVVRU-CINQBDKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-20-(2H-1,3-benzodioxol-5-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• IUPAC Traditional name: (4S,12E)-20-(2H-1,3-benzodioxol-5-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

Database IDs

• PubChem SID: 164282863
• PubChem CID: 71754097

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.130605
• LogD (pH = 7.4): 5.130605
• Log P: 5.130605
• Molar Refractivity: 135.6487 cm^3
• Polarizability: 52.48882 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds