methyl 3H,7H,8H,9H,10H-cyclohexa[f]chromene-5-carboxylate

• ChemBase ID: 281870
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: c1(c2c(c3c(c1)CCCC3)C=CCO2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2CCCCc2c2c1OCC=C2
• InChI: InChI=1S/C15H16O3/c1-17-15(16)13-9-10-5-2-3-6-11(10)12-7-4-8-18-14(12)13/h4,7,9H,2-3,5-6,8H2,1H3
• InChIKey: FOEITKDYWFQUIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3H,7H,8H,9H,10H-cyclohexa[f]chromene-5-carboxylate
• IUPAC Traditional name: methyl 3H,7H,8H,9H,10H-cyclohexa[f]chromene-5-carboxylate
• Synonyms: methyl 3H,7H,8H,9H,10H-cyclohexa[f]chromene-5-carboxylate

Database IDs

• MDL Number: MFCD15209748
• PubChem SID: 180667401
• PubChem CID: 47003528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6324487
• LogD (pH = 7.4): 3.6324487
• Log P: 3.6324487
• Molar Refractivity: 70.9019 cm^3
• Polarizability: 26.532955 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.297

Product Information

• Purity: 95%