ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate

C20H36O6 — CID 159851625

IUPACethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1CCC[C@@H](O)C1.CCOC(=O)C[C@H]1CCC[C@H](O)C1
InChIInChI=1S/2C10H18O3/c2*1-2-13-10(12)7-8-4-3-5-9(11)6-8/h2*8-9,11H,2-7H2,1H3/t8-,9+;8-,9-/m00/s1
InChIKeyNPZXMPBLZHZFFI-XWUMDAITSA-N
MW372.50 g/mol
LogP2.98
Rot. Bonds6

About ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate

ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate (PubChem CID 159851625) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate
PubChem CID159851625
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Nameethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1CCC[C@@H](O)C1.CCOC(=O)C[C@H]1CCC[C@H](O)C1
InChIInChI=1S/2C10H18O3/c2*1-2-13-10(12)7-8-4-3-5-9(11)6-8/h2*8-9,11H,2-7H2,1H3/t8-,9+;8-,9-/m00/s1
InChIKeyNPZXMPBLZHZFFI-XWUMDAITSA-N
XLogP2.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate with MolForge

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Related Compounds

ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate
CID 58358703
ethyl 2-[(1R,3R)-3-methoxycyclohexyl]acetate
CID 98041349
tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate
CID 160524581
(3-hydroxycyclohexyl)methyl propanoate
CID 89020573
ethyl 2-[(3-hydroxycyclohexyl)methylsulfamoyl]acetate
CID 113318541
ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 10828109
ethyl 2-(azocan-5-yl)acetate
CID 123423074
ethyl acetate;ethyl 2-cyclohexylacetate
CID 66912131
ethyl 2-[(3S)-piperidin-3-yl]acetate
CID 7016849
ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-1-methylpiperidin-2-yl]acetate
CID 66591598
ethyl 2-[4-(aminomethyl)cyclohexyl]acetate
CID 70333182
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate (CID 159851625) is ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate is CCOC(=O)C[C@H]1CCC[C@@H](O)C1.CCOC(=O)C[C@H]1CCC[C@H](O)C1.
What is the InChIKey of ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate?
The InChIKey is NPZXMPBLZHZFFI-XWUMDAITSA-N. The full InChI is InChI=1S/2C10H18O3/c2*1-2-13-10(12)7-8-4-3-5-9(11)6-8/h2*8-9,11H,2-7H2,1H3/t8-,9+;8-,9-/m00/s1.
What are the key properties of ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate?
ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate has a molecular weight of 372.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate is sourced from PubChem (CID 159851625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).