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

• ChemBase ID: 208586
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: c12c3c(oc(=O)c1CCCC2)cc1OC(CCc1c3)(C)C
• Canonical SMILES: O=c1oc2cc3OC(C)(C)CCc3cc2c2c1CCCC2
• InChI: InChI=1S/C18H20O3/c1-18(2)8-7-11-9-14-12-5-3-4-6-13(12)17(19)20-16(14)10-15(11)21-18/h9-10H,3-8H2,1-2H3
• InChIKey: KMTRKXDDBOQWET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264496
• PubChem CID: 1784711

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9276538
• LogD (pH = 7.4): 3.9276538
• Log P: 3.9276538
• Molar Refractivity: 81.0183 cm^3
• Polarizability: 31.408783 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