6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl acetate

• ChemBase ID: 181425
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C)cc3)CCCC2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C15H14O4/c1-9(16)18-10-6-7-12-11-4-2-3-5-13(11)15(17)19-14(12)8-10/h6-8H,2-5H2,1H3
• InChIKey: HSPAFLPZFLFUBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl acetate
• IUPAC Traditional name: 6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl acetate

Database IDs

• PubChem SID: 164237335
• PubChem CID: 2281157

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.510977
• LogD (pH = 7.4): 2.510977
• Log P: 2.510977
• Molar Refractivity: 68.7199 cm^3
• Polarizability: 26.77378 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds