(4S,12E)-20-(2,3-dihydro-1,4-benzodioxin-6-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: 227312
• 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(c1cc3c(OCCO3)cc1)CC(=O)O2)C
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H32O8/c1-18-7-6-10-21(31)9-5-3-4-8-20-16-25-28(29(34-2)27(20)30(33)37-18)22(17-26(32)38-25)19-11-12-23-24(15-19)36-14-13-35-23/h4,8,11-12,15-16,18,22H,3,5-7,9-10,13-14,17H2,1-2H3/b8-4+/t18-,22?/m0/s1
• InChIKey: MUDIFFGJYLYYTD-QZVYINAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-20-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-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: 164283222
• PubChem CID: 71754441

CALCULATED PROPERTIES

• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.020504
• LogD (pH = 7.4): 5.020504
• Log P: 5.020504
• Molar Refractivity: 140.8392 cm^3
• Polarizability: 54.32725 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds