6-oxo-2-propyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl acetate

• ChemBase ID: 220420
• Molecular Formular: C18H20O4
• Molecular Mass: 300.349
• Monoisotopic Mass: 300.13615912
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(c(c3)CCC)OC(=O)C
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C18H20O4/c1-3-6-12-9-15-13-7-4-5-8-14(13)18(20)22-17(15)10-16(12)21-11(2)19/h9-10H,3-8H2,1-2H3
• InChIKey: BULHBCKLYMDBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-2-propyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl acetate
• IUPAC Traditional name: 6-oxo-2-propyl-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl acetate

Database IDs

• PubChem SID: 164276330
• PubChem CID: 17572232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9135358
• LogD (pH = 7.4): 3.9135358
• Log P: 3.9135358
• Molar Refractivity: 82.9631 cm^3
• Polarizability: 32.21083 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds