15-(2H-1,3-benzodioxol-5-yl)-11-methyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

• ChemBase ID: 187101
• Molecular Formular: C23H18O5
• Molecular Mass: 374.38602
• Monoisotopic Mass: 374.11542368
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)occ1c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1oc2c(C)c3occ(c3cc2c2c1CCCC2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H18O5/c1-12-21-17(9-16-14-4-2-3-5-15(14)23(24)28-22(12)16)18(10-25-21)13-6-7-19-20(8-13)27-11-26-19/h6-10H,2-5,11H2,1H3
• InChIKey: VETBQEMENGERBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-(2H-1,3-benzodioxol-5-yl)-11-methyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one
• IUPAC Traditional name: 15-(2H-1,3-benzodioxol-5-yl)-11-methyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

Database IDs

• PubChem SID: 164243011
• PubChem CID: 1757288

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8467197
• LogD (pH = 7.4): 4.8467197
• Log P: 4.8467197
• Molar Refractivity: 102.3729 cm^3
• Polarizability: 41.896362 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds