4-benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

C17H20O2 — CID 141308160

IUPAC4-benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
SMILESCC1(O)C(=O)C(=Cc2ccccc2)C2CC1C2(C)C
InChIInChI=1S/C17H20O2/c1-16(2)13-10-14(16)17(3,19)15(18)12(13)9-11-7-5-4-6-8-11/h4-9,13-14,19H,10H2,1-3H3
InChIKeyOYDCXFJBOSJLQF-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.07
Rot. Bonds1

About 4-benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

4-benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one (PubChem CID 141308160) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one.

Molecular Properties

Compound Name4-benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
PubChem CID141308160
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name4-benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
SMILESCC1(O)C(=O)C(=Cc2ccccc2)C2CC1C2(C)C
InChIInChI=1S/C17H20O2/c1-16(2)13-10-14(16)17(3,19)15(18)12(13)9-11-7-5-4-6-8-11/h4-9,13-14,19H,10H2,1-3H3
InChIKeyOYDCXFJBOSJLQF-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R,4aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one
CID 71726404
Ethanone, 1-(1-hydroxy-4-phenylcyclohexyl)-
CID 193111
19-Nor-4-hydroxyabieta-8,11,13-trien-7-one
CID 91884799
(1R,4aS,10aR)-1-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 101923613
Saturnispol C
CID 139590668
Saturnispol D
CID 139590669
(1R,4S,7E,9S,10S,12R,16S)-7-benzylidene-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one
CID 163186808
(2-Hydroxyadamant-2-yl)(phenyl)methanone
CID 12812070
1-Benzoyl-2-debenzoyloxytaxol
CID 129721186
2-Hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 141308158
2-Hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one
CID 141308159
4-[(4-Chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 141308163

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The IUPAC name of 4-benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one (CID 141308160) is 4-benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one.
What is the SMILES notation for 4-benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The canonical SMILES for 4-benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one is CC1(O)C(=O)C(=Cc2ccccc2)C2CC1C2(C)C.
What is the InChIKey of 4-benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The InChIKey is OYDCXFJBOSJLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-16(2)13-10-14(16)17(3,19)15(18)12(13)9-11-7-5-4-6-8-11/h4-9,13-14,19H,10H2,1-3H3.
What are the key properties of 4-benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
4-benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one has a molecular weight of 256.34 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one is sourced from PubChem (CID 141308160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).