3,6-dimethoxy-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene

• ChemBase ID: 178342
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1cc(c2c(c1OC)CC1C(C2)O1)OC
• Canonical SMILES: COc1ccc(c2c1CC1OC1C2)OC
• InChI: InChI=1S/C12H14O3/c1-13-9-3-4-10(14-2)8-6-12-11(15-12)5-7(8)9/h3-4,11-12H,5-6H2,1-2H3
• InChIKey: XZIDAWSWGWZKOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethoxy-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene
• IUPAC Traditional name: 3,6-dimethoxy-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene
• Synonyms: 1a,2,7,7a-Tetrahydro-3,6-dimethoxy-naphth[2,3-b]oxirene

Database IDs

• CAS Number: 58851-64-2
• PubChem SID: 164234252
• PubChem CID: 12367003

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.810239
• LogD (pH = 7.4): 1.810239
• Log P: 1.810239
• Molar Refractivity: 55.9875 cm^3
• Polarizability: 21.813423 Å^3
• Polar Surface Area: 30.99 Å^2

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Tan Crystals