2,2,12-trimethyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxatetraphen-10-one

• ChemBase ID: 200361
• Molecular Formular: C19H22O3
• Molecular Mass: 298.37618
• Monoisotopic Mass: 298.15689456
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OC(CC1)(C)C
• Canonical SMILES: O=c1oc2c(C)c3OC(C)(C)CCc3cc2c2c1CCCC2
• InChI: InChI=1S/C19H22O3/c1-11-16-12(8-9-19(2,3)22-16)10-15-13-6-4-5-7-14(13)18(20)21-17(11)15/h10H,4-9H2,1-3H3
• InChIKey: ANBOZBIYXDQRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,12-trimethyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxatetraphen-10-one
• IUPAC Traditional name: 2,2,12-trimethyl-3,4,6,7,8,9-hexahydro-1,11-dioxatetraphen-10-one

Database IDs

• PubChem SID: 164256271
• PubChem CID: 908475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4410753
• LogD (pH = 7.4): 4.4410753
• Log P: 4.4410753
• Molar Refractivity: 86.0595 cm^3
• Polarizability: 33.175453 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds