ethyl 2-[(1R,2S,3S)-3-hydroxy-2-[(1S)-1-hydroxyethyl]cyclohexyl]acetate

C12H22O4 — CID 11528739

IUPACethyl 2-[(1R,2S,3S)-3-hydroxy-2-[(1S)-1-hydroxyethyl]cyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1CCC[C@H](O)[C@@H]1[C@H](C)O
InChIInChI=1S/C12H22O4/c1-3-16-11(15)7-9-5-4-6-10(14)12(9)8(2)13/h8-10,12-14H,3-7H2,1-2H3/t8-,9+,10-,12+/m0/s1
InChIKeyUMXRXVMMEDHTNP-MIZYBKAJSA-N
MW230.30 g/mol
LogP1.10
Rot. Bonds4

About ethyl 2-[(1R,2S,3S)-3-hydroxy-2-[(1S)-1-hydroxyethyl]cyclohexyl]acetate

ethyl 2-[(1R,2S,3S)-3-hydroxy-2-[(1S)-1-hydroxyethyl]cyclohexyl]acetate (PubChem CID 11528739) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl 2-[(1R,2S,3S)-3-hydroxy-2-[(1S)-1-hydroxyethyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S,3S)-3-hydroxy-2-[(1S)-1-hydroxyethyl]cyclohexyl]acetate
PubChem CID11528739
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl 2-[(1R,2S,3S)-3-hydroxy-2-[(1S)-1-hydroxyethyl]cyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1CCC[C@H](O)[C@@H]1[C@H](C)O
InChIInChI=1S/C12H22O4/c1-3-16-11(15)7-9-5-4-6-10(14)12(9)8(2)13/h8-10,12-14H,3-7H2,1-2H3/t8-,9+,10-,12+/m0/s1
InChIKeyUMXRXVMMEDHTNP-MIZYBKAJSA-N
XLogP1.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S,3S)-3-hydroxy-2-[(1S)-1-hydroxyethyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1R,2S,3S)-3-hydroxy-2-[(1S)-1-hydroxyethyl]cyclohexyl]acetate (CID 11528739) is ethyl 2-[(1R,2S,3S)-3-hydroxy-2-[(1S)-1-hydroxyethyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S,3S)-3-hydroxy-2-[(1S)-1-hydroxyethyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S,3S)-3-hydroxy-2-[(1S)-1-hydroxyethyl]cyclohexyl]acetate is CCOC(=O)C[C@H]1CCC[C@H](O)[C@@H]1[C@H](C)O.
What is the InChIKey of ethyl 2-[(1R,2S,3S)-3-hydroxy-2-[(1S)-1-hydroxyethyl]cyclohexyl]acetate?
The InChIKey is UMXRXVMMEDHTNP-MIZYBKAJSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-16-11(15)7-9-5-4-6-10(14)12(9)8(2)13/h8-10,12-14H,3-7H2,1-2H3/t8-,9+,10-,12+/m0/s1.
What are the key properties of ethyl 2-[(1R,2S,3S)-3-hydroxy-2-[(1S)-1-hydroxyethyl]cyclohexyl]acetate?
ethyl 2-[(1R,2S,3S)-3-hydroxy-2-[(1S)-1-hydroxyethyl]cyclohexyl]acetate has a molecular weight of 230.30 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S,3S)-3-hydroxy-2-[(1S)-1-hydroxyethyl]cyclohexyl]acetate is sourced from PubChem (CID 11528739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).