2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

C17H20O3 — CID 141308158

IUPAC2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
SMILESCC1(O)C(=O)C(=Cc2ccc(O)cc2)C2CC1C2(C)C
InChIInChI=1S/C17H20O3/c1-16(2)13-9-14(16)17(3,20)15(19)12(13)8-10-4-6-11(18)7-5-10/h4-8,13-14,18,20H,9H2,1-3H3
InChIKeyJZQZXWSBOFFCBV-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.77
Rot. Bonds1

About 2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one (PubChem CID 141308158) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one.

Molecular Properties

Compound Name2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
PubChem CID141308158
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
SMILESCC1(O)C(=O)C(=Cc2ccc(O)cc2)C2CC1C2(C)C
InChIInChI=1S/C17H20O3/c1-16(2)13-9-14(16)17(3,20)15(19)12(13)8-10-4-6-11(18)7-5-10/h4-8,13-14,18,20H,9H2,1-3H3
InChIKeyJZQZXWSBOFFCBV-UHFFFAOYSA-N
XLogP2.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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6-Ketoestrone
CID 12985714
(4aS,10aS)-2,3,4,4a,10,10a-Hexahydro-7-hydroxy-1,1,4a-trimethyl-8-(1-methylethyl)-9(1H)-phenanthrenone
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Prexanthoperol
CID 628742
4'-Hydroxy-5,5'-diisopropyl-2,2'-dimethyl-3,4-biphenylquinone
CID 13497961
3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 3247
(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
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Ketohydroxy-Estratriene
CID 698

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The IUPAC name of 2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one (CID 141308158) is 2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one.
What is the SMILES notation for 2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The canonical SMILES for 2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one is CC1(O)C(=O)C(=Cc2ccc(O)cc2)C2CC1C2(C)C.
What is the InChIKey of 2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The InChIKey is JZQZXWSBOFFCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-16(2)13-9-14(16)17(3,20)15(19)12(13)8-10-4-6-11(18)7-5-10/h4-8,13-14,18,20H,9H2,1-3H3.
What are the key properties of 2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one has a molecular weight of 272.34 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one is sourced from PubChem (CID 141308158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).