methyl 2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanoate

• ChemBase ID: 189216
• Molecular Formular: C18H20O5
• Molecular Mass: 316.3484
• Monoisotopic Mass: 316.13107374
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(C(=O)OC)C)C
• Canonical SMILES: COC(=O)C(Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)C
• InChI: InChI=1S/C18H20O5/c1-10-8-14(22-11(2)17(19)21-3)16-12-6-4-5-7-13(12)18(20)23-15(16)9-10/h8-9,11H,4-7H2,1-3H3
• InChIKey: ZWNAXHWQBFOLGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanoate
• IUPAC Traditional name: methyl 2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanoate

Database IDs

• PubChem SID: 164245126
• PubChem CID: 2867068

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.452108
• LogD (pH = 7.4): 3.452108
• Log P: 3.452108
• Molar Refractivity: 84.4395 cm^3
• Polarizability: 32.92887 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds