1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone

C12H18O2 — CID 23309151

IUPAC1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone
SMILESCC(=O)C1=C(O)[C@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C12H18O2/c1-7(13)9-8-5-6-12(4,10(9)14)11(8,2)3/h8,14H,5-6H2,1-4H3/t8-,12-/m0/s1
InChIKeyPOLVUNNEBBFDAH-UFBFGSQYSA-N
MW194.27 g/mol
LogP2.84
Rot. Bonds1

About 1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone

1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone (PubChem CID 23309151) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone.

Molecular Properties

Compound Name1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone
PubChem CID23309151
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone
SMILESCC(=O)C1=C(O)[C@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C12H18O2/c1-7(13)9-8-5-6-12(4,10(9)14)11(8,2)3/h8,14H,5-6H2,1-4H3/t8-,12-/m0/s1
InChIKeyPOLVUNNEBBFDAH-UFBFGSQYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone with MolForge

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Related Compounds

bis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel
CID 136663396
3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 2750842
(1R,5S)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 7156873
(2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 7140318
(2E)-2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)acetic acid
CID 6382165
(2Z)-2-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 98103226
2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 163169608
(1S,3E,4S)-3-(hydroxymethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98129061
3-[(4-acetylphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 54511722
(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7271809
1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
CID 13087895
2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide
CID 5196839

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone?
The IUPAC name of 1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone (CID 23309151) is 1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone.
What is the SMILES notation for 1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone?
The canonical SMILES for 1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone is CC(=O)C1=C(O)[C@]2(C)CC[C@@H]1C2(C)C.
What is the InChIKey of 1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone?
The InChIKey is POLVUNNEBBFDAH-UFBFGSQYSA-N. The full InChI is InChI=1S/C12H18O2/c1-7(13)9-8-5-6-12(4,10(9)14)11(8,2)3/h8,14H,5-6H2,1-4H3/t8-,12-/m0/s1.
What are the key properties of 1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone?
1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone has a molecular weight of 194.27 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone is sourced from PubChem (CID 23309151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).