ethyl (1S,2R,6R)-2-(2-ethoxy-2-oxoethyl)-6-hydroxycyclohexane-1-carboxylate

C13H22O5 — CID 134968347

IUPACethyl (1S,2R,6R)-2-(2-ethoxy-2-oxoethyl)-6-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C[C@H]1CCC[C@@H](O)[C@H]1C(=O)OCC
InChIInChI=1S/C13H22O5/c1-3-17-11(15)8-9-6-5-7-10(14)12(9)13(16)18-4-2/h9-10,12,14H,3-8H2,1-2H3/t9-,10-,12+/m1/s1
InChIKeyLEWXWZGGDSDKJT-FOGDFJRCSA-N
MW258.31 g/mol
LogP1.28
Rot. Bonds5

About ethyl (1S,2R,6R)-2-(2-ethoxy-2-oxoethyl)-6-hydroxycyclohexane-1-carboxylate

ethyl (1S,2R,6R)-2-(2-ethoxy-2-oxoethyl)-6-hydroxycyclohexane-1-carboxylate (PubChem CID 134968347) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl (1S,2R,6R)-2-(2-ethoxy-2-oxoethyl)-6-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,6R)-2-(2-ethoxy-2-oxoethyl)-6-hydroxycyclohexane-1-carboxylate
PubChem CID134968347
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nameethyl (1S,2R,6R)-2-(2-ethoxy-2-oxoethyl)-6-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C[C@H]1CCC[C@@H](O)[C@H]1C(=O)OCC
InChIInChI=1S/C13H22O5/c1-3-17-11(15)8-9-6-5-7-10(14)12(9)13(16)18-4-2/h9-10,12,14H,3-8H2,1-2H3/t9-,10-,12+/m1/s1
InChIKeyLEWXWZGGDSDKJT-FOGDFJRCSA-N
XLogP1.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 52917997
CID 52917997
Methyl 2-(3-hydroxycyclohexyl)acetate
CID 13071110
3-hydroxy-3-[(1R,2S)-2-methoxycyclohexyl]butanoic acid
CID 44294799
sodium 3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]butanoate
CID 44294899
(3R,4aS,8S,8aR)-8-hydroxy-3-rnethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2-benzopyran-1-one
CID 10535485
Ent-8,8a-Dihydro-ramulosin
CID 10749984
6Beta-hydroxy-8-dihydroramulosin
CID 25156625
(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one
CID 11424727
(3R,5R)-7-[(1R,2S,3R)-2-(2,2-dimethylbutanoyloxymethyl)-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid
CID 15934934
(3R)-7-[(1R,2S)-2-(2,2-dimethylbutanoyloxymethyl)cyclohexyl]-3,5-dihydroxyheptanoic acid
CID 44365475
(3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 44584379
9,12-Dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one
CID 75953516

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,6R)-2-(2-ethoxy-2-oxoethyl)-6-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,6R)-2-(2-ethoxy-2-oxoethyl)-6-hydroxycyclohexane-1-carboxylate (CID 134968347) is ethyl (1S,2R,6R)-2-(2-ethoxy-2-oxoethyl)-6-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,6R)-2-(2-ethoxy-2-oxoethyl)-6-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,6R)-2-(2-ethoxy-2-oxoethyl)-6-hydroxycyclohexane-1-carboxylate is CCOC(=O)C[C@H]1CCC[C@@H](O)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (1S,2R,6R)-2-(2-ethoxy-2-oxoethyl)-6-hydroxycyclohexane-1-carboxylate?
The InChIKey is LEWXWZGGDSDKJT-FOGDFJRCSA-N. The full InChI is InChI=1S/C13H22O5/c1-3-17-11(15)8-9-6-5-7-10(14)12(9)13(16)18-4-2/h9-10,12,14H,3-8H2,1-2H3/t9-,10-,12+/m1/s1.
What are the key properties of ethyl (1S,2R,6R)-2-(2-ethoxy-2-oxoethyl)-6-hydroxycyclohexane-1-carboxylate?
ethyl (1S,2R,6R)-2-(2-ethoxy-2-oxoethyl)-6-hydroxycyclohexane-1-carboxylate has a molecular weight of 258.31 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,6R)-2-(2-ethoxy-2-oxoethyl)-6-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 134968347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).