(4S,12E)-20-(furan-2-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: 226528
• Molecular Formular: C26H28O7
• Molecular Mass: 452.49632
• Monoisotopic Mass: 452.18350324
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(c1occc1)CC(=O)O2)C
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)c1ccco1
• InChI: InChI=1S/C26H28O7/c1-16-8-6-11-18(27)10-5-3-4-9-17-14-21-24(25(30-2)23(17)26(29)32-16)19(15-22(28)33-21)20-12-7-13-31-20/h4,7,9,12-14,16,19H,3,5-6,8,10-11,15H2,1-2H3/b9-4+/t16-,19?/m0/s1
• InChIKey: HDNRNUXKLQQPKY-GXFULXNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-20-(furan-2-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-(furan-2-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: 164282438
• PubChem CID: 71753692

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4896646
• LogD (pH = 7.4): 4.4896646
• Log P: 4.4896646
• Molar Refractivity: 122.3497 cm^3
• Polarizability: 46.888542 Å^3
• Polar Surface Area: 92.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds