[(1S,2S,3S)-2,3-dihydroxycyclohexyl] acetate

C8H14O4 — CID 11008415

IUPAC[(1S,2S,3S)-2,3-dihydroxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1CCC[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O4/c1-5(9)12-7-4-2-3-6(10)8(7)11/h6-8,10-11H,2-4H2,1H3/t6-,7-,8-/m0/s1
InChIKeyPWBFTKWRAXFTLR-FXQIFTODSA-N
MW174.20 g/mol
LogP-0.18
Rot. Bonds1

About [(1S,2S,3S)-2,3-dihydroxycyclohexyl] acetate

[(1S,2S,3S)-2,3-dihydroxycyclohexyl] acetate (PubChem CID 11008415) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is [(1S,2S,3S)-2,3-dihydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S)-2,3-dihydroxycyclohexyl] acetate
PubChem CID11008415
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name[(1S,2S,3S)-2,3-dihydroxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1CCC[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O4/c1-5(9)12-7-4-2-3-6(10)8(7)11/h6-8,10-11H,2-4H2,1H3/t6-,7-,8-/m0/s1
InChIKeyPWBFTKWRAXFTLR-FXQIFTODSA-N
XLogP-0.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-2,3-dihydroxycyclohexyl] acetate?
The IUPAC name of [(1S,2S,3S)-2,3-dihydroxycyclohexyl] acetate (CID 11008415) is [(1S,2S,3S)-2,3-dihydroxycyclohexyl] acetate.
What is the SMILES notation for [(1S,2S,3S)-2,3-dihydroxycyclohexyl] acetate?
The canonical SMILES for [(1S,2S,3S)-2,3-dihydroxycyclohexyl] acetate is CC(=O)O[C@H]1CCC[C@H](O)[C@@H]1O.
What is the InChIKey of [(1S,2S,3S)-2,3-dihydroxycyclohexyl] acetate?
The InChIKey is PWBFTKWRAXFTLR-FXQIFTODSA-N. The full InChI is InChI=1S/C8H14O4/c1-5(9)12-7-4-2-3-6(10)8(7)11/h6-8,10-11H,2-4H2,1H3/t6-,7-,8-/m0/s1.
What are the key properties of [(1S,2S,3S)-2,3-dihydroxycyclohexyl] acetate?
[(1S,2S,3S)-2,3-dihydroxycyclohexyl] acetate has a molecular weight of 174.20 g/mol, XLogP of -0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S)-2,3-dihydroxycyclohexyl] acetate is sourced from PubChem (CID 11008415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).