2-hexyl-3-[(3-methoxyphenyl)methoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 188073
• Molecular Formular: C27H32O4
• Molecular Mass: 420.54058
• Monoisotopic Mass: 420.2300595
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(c(c3)CCCCCC)OCc1cc(OC)ccc1
• Canonical SMILES: CCCCCCc1cc2c(cc1OCc1cccc(c1)OC)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C27H32O4/c1-3-4-5-6-11-20-16-24-22-13-7-8-14-23(22)27(28)31-26(24)17-25(20)30-18-19-10-9-12-21(15-19)29-2/h9-10,12,15-17H,3-8,11,13-14,18H2,1-2H3
• InChIKey: UVVCTSLJHMZKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexyl-3-[(3-methoxyphenyl)methoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 2-hexyl-3-[(3-methoxyphenyl)methoxy]-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164243983
• PubChem CID: 1637095

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.0491114
• LogD (pH = 7.4): 7.0491114
• Log P: 7.0491114
• Molar Refractivity: 123.1727 cm^3
• Polarizability: 47.936867 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds