13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.01,19.03,11.05,9.016,23]tricosa-3,5(9),10,15,18-pentaen-17-one

• ChemBase ID: 126438
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: CC1C=C2C3C(C1C)c1cc4c(cc1OC13C(=CC2=O)OCO1)OCO4
• Canonical SMILES: CC1C=C2C(=O)C=C3C4(C2C(C1C)c1cc2OCOc2cc1O4)OCO3
• InChI: InChI=1S/C20H18O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h3-6,9-10,18-19H,7-8H2,1-2H3
• InChIKey: WTXORUUTAZJKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.0^1,^1^9.0^3,^1^1.0^5,^9.0^1^6,^2^3]tricosa-3,5(9),10,15,18-pentaen-17-one
• IUPAC Traditional name: carpanone
• Synonyms: Cupanone; Carpanone

Database IDs

• CAS Number: 26430-30-8
• PubChem SID: 162220772
• PubChem CID: 291296
• Chemspider ID: 21864720
• Wikipedia Title: Carpanone

CALCULATED PROPERTIES

• Acid pKa: 0.18990447
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.97506803
• LogD (pH = 7.4): 0.97476584
• Log P: 3.1376138
• Molar Refractivity: 91.6453 cm^3
• Polarizability: 35.445713 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true