7,9-dibutoxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 183257
• Molecular Formular: C20H26O4
• Molecular Mass: 330.41804
• Monoisotopic Mass: 330.18310931
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCCCC)OCCCC
• Canonical SMILES: CCCCOc1cc(OCCCC)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C20H26O4/c1-3-5-10-22-14-12-17(23-11-6-4-2)19-15-8-7-9-16(15)20(21)24-18(19)13-14/h12-13H,3-11H2,1-2H3
• InChIKey: YHRLQWBUPLUPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,9-dibutoxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7,9-dibutoxy-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164239167
• PubChem CID: 1583740

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.791603
• LogD (pH = 7.4): 4.791603
• Log P: 4.791603
• Molar Refractivity: 93.6601 cm^3
• Polarizability: 36.57702 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds