1,10,10-trimethyl-9-oxatetracyclo[9.2.2.02,7.08,13]pentadeca-2(7),3,5-triene

• ChemBase ID: 183729
• Molecular Formular: C17H22O
• Molecular Mass: 242.35598
• Monoisotopic Mass: 242.16706532
• SMILES: C12(C3C(OC(C(C3)CC2)(C)C)c2c1cccc2)C
• Canonical SMILES: CC1(C)OC2c3ccccc3C3(C2CC1CC3)C
• InChI: InChI=1S/C17H22O/c1-16(2)11-8-9-17(3)13-7-5-4-6-12(13)15(18-16)14(17)10-11/h4-7,11,14-15H,8-10H2,1-3H3
• InChIKey: IKOLIGYNXYWECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,10,10-trimethyl-9-oxatetracyclo[9.2.2.0^2,^7.0^8,^1^3]pentadeca-2(7),3,5-triene
• IUPAC Traditional name: 1,10,10-trimethyl-9-oxatetracyclo[9.2.2.0^2,^7.0^8,^1^3]pentadeca-2(7),3,5-triene

Database IDs

• PubChem SID: 164239639
• PubChem CID: 3108056

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9147203
• LogD (pH = 7.4): 3.9147203
• Log P: 3.9147203
• Molar Refractivity: 73.297 cm^3
• Polarizability: 29.030878 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds