methyl 4-[(4S,12E)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoate

• ChemBase ID: 227068
• Molecular Formular: C30H32O8
• Molecular Mass: 520.57028
• Monoisotopic Mass: 520.20971798
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(CC(=O)O2)c1ccc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)C1CC(=O)Oc2c1c(OC)c1c(c2)/C=C/CCCC(=O)CCC[C@@H](OC1=O)C
• InChI: InChI=1S/C30H32O8/c1-18-8-7-11-22(31)10-6-4-5-9-21-16-24-27(28(35-2)26(21)30(34)37-18)23(17-25(32)38-24)19-12-14-20(15-13-19)29(33)36-3/h5,9,12-16,18,23H,4,6-8,10-11,17H2,1-3H3/b9-5+/t18-,23?/m0/s1
• InChIKey: RSYHCRHKGOFAKK-XFSVYZGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282978
• PubChem CID: 71754206

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.5108485
• LogD (pH = 7.4): 5.5108485
• Log P: 5.5108485
• Molar Refractivity: 141.9071 cm^3
• Polarizability: 54.435722 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds