12-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4(9),11,16,18,20-heptaen-15-one

• ChemBase ID: 187073
• Molecular Formular: C20H16O3
• Molecular Mass: 304.33924
• Monoisotopic Mass: 304.10994437
• SMILES: c12c(c3c(o1)CCCC3)cc1c(oc(=O)c3c1cccc3)c2C
• Canonical SMILES: Cc1c2oc3c(c2cc2c1oc(=O)c1c2cccc1)CCCC3
• InChI: InChI=1S/C20H16O3/c1-11-18-16(13-7-4-5-9-17(13)22-18)10-15-12-6-2-3-8-14(12)20(21)23-19(11)15/h2-3,6,8,10H,4-5,7,9H2,1H3
• InChIKey: AQNBALPSVLDDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-10,14-dioxapentacyclo[11.8.0.0^3,^1^1.0^4,^9.0^1^6,^2^1]henicosa-1(13),2,4(9),11,16,18,20-heptaen-15-one
• IUPAC Traditional name: 12-methyl-10,14-dioxapentacyclo[11.8.0.0^3,^1^1.0^4,^9.0^1^6,^2^1]henicosa-1(13),2,4(9),11,16,18,20-heptaen-15-one

Database IDs

• PubChem SID: 164242983
• PubChem CID: 854705

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.81422
• LogD (pH = 7.4): 4.81422
• Log P: 4.81422
• Molar Refractivity: 88.3351 cm^3
• Polarizability: 35.779705 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