2,2,12-trimethyl-2,6,7,8,9,10-hexahydro-1,11-dioxatetraphen-10-one

• ChemBase ID: 217660
• Molecular Formular: C19H20O3
• Molecular Mass: 296.3603
• Monoisotopic Mass: 296.1412445
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OC(C=C1)(C)C
• Canonical SMILES: O=c1oc2c(C)c3OC(C)(C)C=Cc3cc2c2c1CCCC2
• InChI: InChI=1S/C19H20O3/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/h8-10H,4-7H2,1-3H3
• InChIKey: SQFDORUAOMRGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273570
• PubChem CID: 16407658

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.317761
• LogD (pH = 7.4): 4.317761
• Log P: 4.317761
• Molar Refractivity: 87.0221 cm^3
• Polarizability: 33.085632 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