(6'R)-6'-hydroxy-2',4',6'-trimethyl-6',7'-dihydrospiro[cyclopropane-1,5'-indene]-7'-one

• ChemBase ID: 125627
• Molecular Formular: C14H16O2
• Molecular Mass: 216.27564
• Monoisotopic Mass: 216.11502975
• SMILES: O=C1C2=CC(=CC2=C(C2([C@]1(O)C)CC2)C)C
• Canonical SMILES: CC1=CC2=C(C)C3([C@@](C(=O)C2=C1)(C)O)CC3
• InChI: InChI=1S/C14H16O2/c1-8-6-10-9(2)14(4-5-14)13(3,16)12(15)11(10)7-8/h6-7,16H,4-5H2,1-3H3/t13-/m0/s1
• InChIKey: HLAKJNQXUARACO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6'R)-6'-hydroxy-2',4',6'-trimethyl-6',7'-dihydrospiro[cyclopropane-1,5'-indene]-7'-one
• IUPAC Traditional name: acylfulvene
• Synonyms: Acylfulvene

Database IDs

• CAS Number: 125392-76-9
• PubChem SID: 162219977
• PubChem CID: 365701
• CHEMBL: 121987
• Chemspider ID: 324633
• Wikipedia Title: Acylfulvene

CALCULATED PROPERTIES

• Acid pKa: 12.765961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7095993
• LogD (pH = 7.4): 1.7095973
• Log P: 1.7095993
• Molar Refractivity: 64.8488 cm^3
• Polarizability: 24.295998 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true