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

• ChemBase ID: 195722
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: c12c(c3c(c(=O)o1)CCCCC3)cc1c(c2C)occ1C
• Canonical SMILES: Cc1c2oc(=O)c3c(c2cc2c1occ2C)CCCCC3
• InChI: InChI=1S/C18H18O3/c1-10-9-20-16-11(2)17-15(8-14(10)16)12-6-4-3-5-7-13(12)18(19)21-17/h8-9H,3-7H2,1-2H3
• InChIKey: DQSTVUZCGJZDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12,16-dimethyl-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: 12,16-dimethyl-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: 164251632
• PubChem CID: 907220

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.534251
• LogD (pH = 7.4): 4.534251
• Log P: 4.534251
• Molar Refractivity: 81.112 cm^3
• Polarizability: 32.087387 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