1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone

C8H14O3 — CID 130753130

IUPAC1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone
SMILESCC(=O)[C@@]1(O)CCCC[C@H]1O
InChIInChI=1S/C8H14O3/c1-6(9)8(11)5-3-2-4-7(8)10/h7,10-11H,2-5H2,1H3/t7-,8+/m1/s1
InChIKeyXCXITQLIWIIHFX-SFYZADRCSA-N
MW158.20 g/mol
LogP0.24
Rot. Bonds1

About 1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone

1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone (PubChem CID 130753130) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone
PubChem CID130753130
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone
SMILESCC(=O)[C@@]1(O)CCCC[C@H]1O
InChIInChI=1S/C8H14O3/c1-6(9)8(11)5-3-2-4-7(8)10/h7,10-11H,2-5H2,1H3/t7-,8+/m1/s1
InChIKeyXCXITQLIWIIHFX-SFYZADRCSA-N
XLogP0.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone
CID 42646159
1-[(1S,2R)-1-hydroxy-2-methylcyclopentyl]ethanone
CID 171582069
1-(2-amino-1-hydroxycyclopentyl)ethanone
CID 67891838
trans-(1R,2R)-1,2-dihydroxycyclohexane-1-carbaldehyde
CID 45083540
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
(5R,11S)-spiro[5.5]undecane-5,11-diol
CID 10997722
2,2-dimethylcyclohexan-1-ol
CID 557637
trans-(1S,2S)-1-tert-butylcyclohexane-1,2-diol
CID 11969728
[(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate
CID 139053699
[(1S,2R,7S,8R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate
CID 177404230
1-[(1R,2R)-2-hydroxy-1-(4-methylpent-3-enyl)cyclohexyl]ethanone
CID 102050999

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone?
The IUPAC name of 1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone (CID 130753130) is 1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone.
What is the SMILES notation for 1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone?
The canonical SMILES for 1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone is CC(=O)[C@@]1(O)CCCC[C@H]1O.
What is the InChIKey of 1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone?
The InChIKey is XCXITQLIWIIHFX-SFYZADRCSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(9)8(11)5-3-2-4-7(8)10/h7,10-11H,2-5H2,1H3/t7-,8+/m1/s1.
What are the key properties of 1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone?
1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone has a molecular weight of 158.20 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone is sourced from PubChem (CID 130753130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).