12-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),12,16(21)-pentaen-15-one

• ChemBase ID: 187379
• Molecular Formular: C20H20O3
• Molecular Mass: 308.371
• Monoisotopic Mass: 308.1412445
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: Cc1c2oc(=O)c3c(c2cc2c1oc1c2CCCC1)CCCC3
• InChI: InChI=1S/C20H20O3/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/h10H,2-9H2,1H3
• InChIKey: ATCWTPASWOWPFJ-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-1,3(11),4(9),12,16(21)-pentaen-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-1,3(11),4(9),12,16(21)-pentaen-15-one

Database IDs

• PubChem SID: 164243289
• PubChem CID: 854701

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7926087
• LogD (pH = 7.4): 4.7926087
• Log P: 4.7926087
• Molar Refractivity: 88.9835 cm^3
• Polarizability: 34.961487 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