16-(3-methoxyphenyl)-12-methyl-10,14-dioxatetracyclo[9.7.0.02,8.013,17]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

• ChemBase ID: 198153
• Molecular Formular: C24H22O4
• Molecular Mass: 374.42908
• Monoisotopic Mass: 374.15180918
• SMILES: c12c(c3c(c(=O)o1)CCCCC3)cc1c(c2C)occ1c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1coc2c1cc1c(c2C)oc(=O)c2c1CCCCC2
• InChI: InChI=1S/C24H22O4/c1-14-22-20(21(13-27-22)15-7-6-8-16(11-15)26-2)12-19-17-9-4-3-5-10-18(17)24(25)28-23(14)19/h6-8,11-13H,3-5,9-10H2,1-2H3
• InChIKey: IUGLIGAVASEZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-(3-methoxyphenyl)-12-methyl-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one
• IUPAC Traditional name: 16-(3-methoxyphenyl)-12-methyl-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

Database IDs

• PubChem SID: 164254063
• PubChem CID: 1752566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5103836
• LogD (pH = 7.4): 5.5103836
• Log P: 5.5103836
• Molar Refractivity: 107.6702 cm^3
• Polarizability: 43.83217 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds