12-methyl-10,14-dioxapentacyclo[11.9.0.03,11.04,9.016,22]docosa-1,3(11),4(9),12,16(22)-pentaen-15-one

• ChemBase ID: 198241
• Molecular Formular: C21H22O3
• Molecular Mass: 322.39758
• Monoisotopic Mass: 322.15689456
• SMILES: c12c(c3c(c(=O)o1)CCCCC3)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=c1oc2c(c3c1CCCCC3)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C21H22O3/c1-12-19-17(14-8-5-6-10-18(14)23-19)11-16-13-7-3-2-4-9-15(13)21(22)24-20(12)16/h11H,2-10H2,1H3
• InChIKey: CDYIKZDLVPHZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-10,14-dioxapentacyclo[11.9.0.0^3,^1^1.0^4,^9.0^1^6,^2^2]docosa-1,3(11),4(9),12,16(22)-pentaen-15-one
• IUPAC Traditional name: 12-methyl-10,14-dioxapentacyclo[11.9.0.0^3,^1^1.0^4,^9.0^1^6,^2^2]docosa-1,3(11),4(9),12,16(22)-pentaen-15-one

Database IDs

• PubChem SID: 164254151
• PubChem CID: 907686

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2371774
• LogD (pH = 7.4): 5.2371774
• Log P: 5.2371774
• Molar Refractivity: 93.5845 cm^3
• Polarizability: 36.805836 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds