10,13,14-trimethyl-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

• ChemBase ID: 186343
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(oc(c1C)C)c2C
• Canonical SMILES: Cc1c2oc(=O)c3c(c2cc2c1oc(c2C)C)CCC3
• InChI: InChI=1S/C17H16O3/c1-8-10(3)19-15-9(2)16-14(7-13(8)15)11-5-4-6-12(11)17(18)20-16/h7H,4-6H2,1-3H3
• InChIKey: ILJICEVCHRZSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,13,14-trimethyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one
• IUPAC Traditional name: 10,13,14-trimethyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

Database IDs

• PubChem SID: 164242253
• PubChem CID: 707719

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.844675
• LogD (pH = 7.4): 3.844675
• Log P: 3.844675
• Molar Refractivity: 77.0597 cm^3
• Polarizability: 30.163465 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