12,15,16-trimethyl-10,14-dioxatetracyclo[9.7.0.02,8.013,17]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

• ChemBase ID: 196798
• Molecular Formular: C19H20O3
• Molecular Mass: 296.3603
• Monoisotopic Mass: 296.1412445
• SMILES: c12c(c3c(c(=O)o1)CCCCC3)cc1c(oc(c1C)C)c2C
• Canonical SMILES: Cc1c2oc(=O)c3c(c2cc2c1oc(c2C)C)CCCCC3
• InChI: InChI=1S/C19H20O3/c1-10-12(3)21-17-11(2)18-16(9-15(10)17)13-7-5-4-6-8-14(13)19(20)22-18/h9H,4-8H2,1-3H3
• InChIKey: NATGZLVYSXKCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12,15,16-trimethyl-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one
• IUPAC Traditional name: 12,15,16-trimethyl-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

Database IDs

• PubChem SID: 164252708
• PubChem CID: 907393

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7338123
• LogD (pH = 7.4): 4.7338123
• Log P: 4.7338123
• Molar Refractivity: 86.2617 cm^3
• Polarizability: 33.85202 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds