2,7-dimethyl-6-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

• ChemBase ID: 224691
• Molecular Formular: C24H27NO4
• Molecular Mass: 393.47548
• Monoisotopic Mass: 393.19400835
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCCC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(N1CCCC1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C24H27NO4/c1-14-16(9-10-21(26)25-11-5-6-12-25)24(27)29-22-15(2)23-19(13-18(14)22)17-7-3-4-8-20(17)28-23/h13H,3-12H2,1-2H3
• InChIKey: BRILKUNDUMSPQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-6-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one
• IUPAC Traditional name: 2,7-dimethyl-6-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

Database IDs

• PubChem SID: 164280601
• PubChem CID: 52905204

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9822989
• LogD (pH = 7.4): 3.9822998
• Log P: 3.9822998
• Molar Refractivity: 111.6077 cm^3
• Polarizability: 43.529167 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds