diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate

C11H18O6 — CID 139791909

IUPACdiethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1COC[C@H]1O
InChIInChI=1S/C11H18O6/c1-3-16-10(13)9(11(14)17-4-2)7-5-15-6-8(7)12/h7-9,12H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyFDJSGZZWWAMODC-HTQZYQBOSA-N
MW246.26 g/mol
LogP-0.26
Rot. Bonds5

About diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate

diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate (PubChem CID 139791909) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate
PubChem CID139791909
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namediethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1COC[C@H]1O
InChIInChI=1S/C11H18O6/c1-3-16-10(13)9(11(14)17-4-2)7-5-15-6-8(7)12/h7-9,12H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyFDJSGZZWWAMODC-HTQZYQBOSA-N
XLogP-0.26
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(1-aminopropyl)oxolan-3-ol
CID 55288646
diethyl 2-(2-chlorocyclohexyl)propanedioate
CID 70632513
ethyl N-[(3R,4S)-4-hydroxyoxolan-3-yl]carbamate
CID 130751480
diethyl 2-(2-bromocyclohexyl)propanedioate
CID 132573294
4-butan-2-yloxolan-3-ol
CID 147418216
3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
CID 103973494
ethyl 2-(oxetan-3-ylsulfanyl)propanoate
CID 79325692
ethyl 2-fluoro-2-(oxetan-3-ylsulfanyl)acetate
CID 79366241
ethyl 2-(oxetan-3-yloxy)pentanoate
CID 102605335
3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
CID 103973485
[(3R,4S)-4-hydroxyoxolan-3-yl] 2-methylpropanoate
CID 11137612
ethyl (2R)-2-[(2S,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate
CID 10856641

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate (CID 139791909) is diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1COC[C@H]1O.
What is the InChIKey of diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate?
The InChIKey is FDJSGZZWWAMODC-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H18O6/c1-3-16-10(13)9(11(14)17-4-2)7-5-15-6-8(7)12/h7-9,12H,3-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate?
diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate has a molecular weight of 246.26 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate is sourced from PubChem (CID 139791909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).