12-methyl-10,14-dioxapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),11,15(20)-pentaen-9-one

• ChemBase ID: 186577
• Molecular Formular: C19H18O3
• Molecular Mass: 294.34442
• Monoisotopic Mass: 294.12559444
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=c1oc2c(C)c3oc4c(c3cc2c2c1CCC2)CCCC4
• InChI: InChI=1S/C19H18O3/c1-10-17-15(12-5-2-3-8-16(12)21-17)9-14-11-6-4-7-13(11)19(20)22-18(10)14/h9H,2-8H2,1H3
• InChIKey: FAVURJQHVRCWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-10,14-dioxapentacyclo[11.7.0.0^3,^1^1.0^4,^8.0^1^5,^2^0]icosa-1(13),2,4(8),11,15(20)-pentaen-9-one
• IUPAC Traditional name: 12-methyl-10,14-dioxapentacyclo[11.7.0.0^3,^1^1.0^4,^8.0^1^5,^2^0]icosa-1(13),2,4(8),11,15(20)-pentaen-9-one

Database IDs

• PubChem SID: 164242487
• PubChem CID: 888678

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.34804
• LogD (pH = 7.4): 4.34804
• Log P: 4.34804
• Molar Refractivity: 84.3825 cm^3
• Polarizability: 33.117413 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds