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

• ChemBase ID: 196333
• Molecular Formular: C23H20O4
• Molecular Mass: 360.4025
• Monoisotopic Mass: 360.13615912
• SMILES: c12c3c(oc(=O)c1CCCCC2)cc1c(c(co1)c1cc(OC)ccc1)c3
• Canonical SMILES: COc1cccc(c1)c1coc2c1cc1c(c2)oc(=O)c2c1CCCCC2
• InChI: InChI=1S/C23H20O4/c1-25-15-7-5-6-14(10-15)20-13-26-21-12-22-18(11-19(20)21)16-8-3-2-4-9-17(16)23(24)27-22/h5-7,10-13H,2-4,8-9H2,1H3
• InChIKey: WYANFVWBWHBGLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-(3-methoxyphenyl)-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)-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: 164252243
• PubChem CID: 1800629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.996962
• LogD (pH = 7.4): 4.996962
• Log P: 4.996962
• Molar Refractivity: 102.629 cm^3
• Polarizability: 42.065464 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds