(1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid

C14H24O5 — CID 141140423

IUPAC(1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CC[C@@H](O[C@@H]2CCCCO2)[C@H](O)C1
InChIInChI=1S/C14H24O5/c1-2-14(13(16)17)7-6-11(10(15)9-14)19-12-5-3-4-8-18-12/h10-12,15H,2-9H2,1H3,(H,16,17)/t10-,11-,12-,14-/m1/s1
InChIKeyCRBOKOZDHNJHIT-HKUMRIAESA-N
MW272.34 g/mol
LogP1.92
Rot. Bonds4

About (1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid

(1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 141140423) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid
PubChem CID141140423
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CC[C@@H](O[C@@H]2CCCCO2)[C@H](O)C1
InChIInChI=1S/C14H24O5/c1-2-14(13(16)17)7-6-11(10(15)9-14)19-12-5-3-4-8-18-12/h10-12,15H,2-9H2,1H3,(H,16,17)/t10-,11-,12-,14-/m1/s1
InChIKeyCRBOKOZDHNJHIT-HKUMRIAESA-N
XLogP1.92
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-(oxan-2-yloxy)cyclopentan-1-ol
CID 86732994
trans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid
CID 67215035
trans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid
CID 155226353
1-ethyl-3-hydroxycyclohexane-1-carboxylic acid
CID 172797818
[(1S,2S)-2-[(2R)-oxan-2-yl]oxycyclopentyl]methanol
CID 98113125
3-ethyl-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 104855679
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
CID 161034005
(3S,3aS,6R,6aS)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 59018729
methyl 2-hydroxyacetate;2-(oxan-2-yloxy)oxane
CID 67915115
2-[(1S,2S)-2-methylcyclohexyl]oxyoxane
CID 10104198
1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone
CID 122498939
(2S)-2-(2-methylpropyl)-3-(oxan-2-yloxy)-5-oxopyrrolidine-1-carboxylic acid
CID 67946379

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid (CID 141140423) is (1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid is CC[C@@]1(C(=O)O)CC[C@@H](O[C@@H]2CCCCO2)[C@H](O)C1.
What is the InChIKey of (1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is CRBOKOZDHNJHIT-HKUMRIAESA-N. The full InChI is InChI=1S/C14H24O5/c1-2-14(13(16)17)7-6-11(10(15)9-14)19-12-5-3-4-8-18-12/h10-12,15H,2-9H2,1H3,(H,16,17)/t10-,11-,12-,14-/m1/s1.
What are the key properties of (1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid?
(1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 141140423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).