7,8-dihydroxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-one

• ChemBase ID: 59765
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: c12c(C(=O)CC3(O2)CCCCC3)ccc(c1O)O
• Canonical SMILES: O=C1CC2(CCCCC2)Oc2c1ccc(c2O)O
• InChI: InChI=1S/C14H16O4/c15-10-5-4-9-11(16)8-14(6-2-1-3-7-14)18-13(9)12(10)17/h4-5,15,17H,1-3,6-8H2
• InChIKey: VXZPJQXETDFJCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dihydroxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-one
• IUPAC Traditional name: 7,8-dihydroxy-3H-spiro[1-benzopyran-2,1'-cyclohexane]-4-one
• Synonyms: 7,8-dihydroxyspiro[chroman-2,1'-cyclohexan]-4-one; 7,8-Dihydroxyspiro[chromene-2,1'-cyclohexan]-4(3H)-one

Database IDs

• MDL Number: MFCD08741817
• PubChem SID: 162064528
• PubChem CID: 16394676

CALCULATED PROPERTIES

• Acid pKa: 8.012139
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4261491
• LogD (pH = 7.4): 2.333365
• Log P: 2.4274724
• Molar Refractivity: 65.9299 cm^3
• Polarizability: 25.568783 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds