ethyl (2R,3R)-2-(hydroxymethyl)oxolane-3-carboxylate

C8H14O4 — CID 135077518

IUPACethyl (2R,3R)-2-(hydroxymethyl)oxolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCO[C@H]1CO
InChIInChI=1S/C8H14O4/c1-2-11-8(10)6-3-4-12-7(6)5-9/h6-7,9H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeySHHUQUZSCHPKBJ-RQJHMYQMSA-N
MW174.20 g/mol
LogP-0.05
Rot. Bonds3

About ethyl (2R,3R)-2-(hydroxymethyl)oxolane-3-carboxylate

ethyl (2R,3R)-2-(hydroxymethyl)oxolane-3-carboxylate (PubChem CID 135077518) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is ethyl (2R,3R)-2-(hydroxymethyl)oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-(hydroxymethyl)oxolane-3-carboxylate
PubChem CID135077518
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Nameethyl (2R,3R)-2-(hydroxymethyl)oxolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCO[C@H]1CO
InChIInChI=1S/C8H14O4/c1-2-11-8(10)6-3-4-12-7(6)5-9/h6-7,9H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeySHHUQUZSCHPKBJ-RQJHMYQMSA-N
XLogP-0.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Hydroxyoxolane-3-carboxylic acid
CID 54443687
2-Methyloxolane-3-carboxylic acid
CID 66653552
rac-2-((3R,4S)-4-hydroxyoxolan-3-yl)acetic acid
CID 96220124
(3R,4R)-4-hydroxy-3-methyloxolan-2-one
CID 10997004
(3S)-3-[(1R)-1-hydroxyethyl]oxolan-2-one
CID 12516740
Dihydro-3-hydroxy-3-(1-hydroxyethyl)-4-methylfuran-2(3H)-one
CID 56936039
Ethyl 2-hydroxy-2-(oxolan-3-yl)acetate
CID 15415399
3-(Methoxycarbonyl)oxolane-2-carboxylic acid
CID 122164268
2-(1,4-Dioxan-2-yl)butanoic acid
CID 57136858
Dimethyl 2-ethyl-3-hydroxysuccinate
CID 546210
3-Ethyl-4-hydroxy-dihydro-furan-2-one
CID 568332
InChI=1/C5H8O3/c1-3-4(6)2-8-5(3)7/h3-4,6H,2H2,1H3/t3-,4+/m0/s1
CID 11251991

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-(hydroxymethyl)oxolane-3-carboxylate?
The IUPAC name of ethyl (2R,3R)-2-(hydroxymethyl)oxolane-3-carboxylate (CID 135077518) is ethyl (2R,3R)-2-(hydroxymethyl)oxolane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-2-(hydroxymethyl)oxolane-3-carboxylate?
The canonical SMILES for ethyl (2R,3R)-2-(hydroxymethyl)oxolane-3-carboxylate is CCOC(=O)[C@@H]1CCO[C@H]1CO.
What is the InChIKey of ethyl (2R,3R)-2-(hydroxymethyl)oxolane-3-carboxylate?
The InChIKey is SHHUQUZSCHPKBJ-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H14O4/c1-2-11-8(10)6-3-4-12-7(6)5-9/h6-7,9H,2-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of ethyl (2R,3R)-2-(hydroxymethyl)oxolane-3-carboxylate?
ethyl (2R,3R)-2-(hydroxymethyl)oxolane-3-carboxylate has a molecular weight of 174.20 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-(hydroxymethyl)oxolane-3-carboxylate is sourced from PubChem (CID 135077518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).