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

• ChemBase ID: 224483
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCOCC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(N1CCOCC1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C24H27NO5/c1-14-16(7-8-21(26)25-9-11-28-12-10-25)24(27)30-22-15(2)23-19(13-18(14)22)17-5-3-4-6-20(17)29-23/h13H,3-12H2,1-2H3
• InChIKey: VCNRPOOGPWXODS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-6-[3-(morpholin-4-yl)-3-oxopropyl]-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-(morpholin-4-yl)-3-oxopropyl]-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: 164280393
• PubChem CID: 52904997

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3580012
• LogD (pH = 7.4): 3.358002
• Log P: 3.358002
• Molar Refractivity: 113.1412 cm^3
• Polarizability: 44.22534 Å^3
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds