3,5,6,9-tetramethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 186145
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)occ1C
• Canonical SMILES: Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C15H14O3/c1-7-6-17-13-10(4)14-12(5-11(7)13)8(2)9(3)15(16)18-14/h5-6H,1-4H3
• InChIKey: HTWWGBVBMFKAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,6,9-tetramethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: psoralen,3,4,8,4'-tetramethyl

Database IDs

• PubChem SID: 164242055
• PubChem CID: 707710

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6642709
• LogD (pH = 7.4): 3.6642709
• Log P: 3.6642709
• Molar Refractivity: 69.1112 cm^3
• Polarizability: 27.288261 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds