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

C12H18O2 — CID 7053497

IUPAC1-[(1S,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+/m1/s1
InChIKeyPOLVUNNEBBFDAH-PELKAZGASA-N
MW194.27 g/mol
LogP2.84
Rot. Bonds1

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

1-[(1S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone (PubChem CID 7053497) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-[(1S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone
PubChem CID7053497
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-[(1S,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+/m1/s1
InChIKeyPOLVUNNEBBFDAH-PELKAZGASA-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-[(1S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone with MolForge

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Related Compounds

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Paneolic acid
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(1R,2R,5S,7R)-9-Hydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 12314345
(1S,2R,5R,7S)-9-hydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
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CID 101258652
2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid
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(1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one
CID 11085792
2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione
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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone?
The IUPAC name of 1-[(1S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone (CID 7053497) is 1-[(1S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone.
What is the SMILES notation for 1-[(1S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone?
The canonical SMILES for 1-[(1S,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-[(1S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone?
The InChIKey is POLVUNNEBBFDAH-PELKAZGASA-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+/m1/s1.
What are the key properties of 1-[(1S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone?
1-[(1S,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-[(1S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone is sourced from PubChem (CID 7053497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).