(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid

C7H12O5 — CID 129100441

IUPAC(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid
SMILESC[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1C(=O)O
InChIInChI=1S/C7H12O5/c1-3-5(9)4(2-8)12-6(3)7(10)11/h3-6,8-9H,2H2,1H3,(H,10,11)/t3-,4-,5+,6-/m0/s1
InChIKeyFTEUBAJTPNPIEL-AZGQCCRYSA-N
MW176.17 g/mol
LogP-1.17
Rot. Bonds2

About (2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid

(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid (PubChem CID 129100441) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid
PubChem CID129100441
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid
SMILESC[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1C(=O)O
InChIInChI=1S/C7H12O5/c1-3-5(9)4(2-8)12-6(3)7(10)11/h3-6,8-9H,2H2,1H3,(H,10,11)/t3-,4-,5+,6-/m0/s1
InChIKeyFTEUBAJTPNPIEL-AZGQCCRYSA-N
XLogP-1.17
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid
CID 78039136
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353
(2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 158942249
(2S,3R,5S)-6-(hydroxymethyl)-4-methyloxane-2,3,5-triol
CID 148775123
(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-N,N-dimethyloxolane-2-carboxamide
CID 44538125
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4-dimethyloxane-2,5-diol
CID 90247742
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(3R,4S,5S)-5-(aminomethyl)-3,4-dimethyloxolane-2-carboxylic acid
CID 59036333
[(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate
CID 174063951
CID 90129061
CID 90129061

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid (CID 129100441) is (2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid is C[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid?
The InChIKey is FTEUBAJTPNPIEL-AZGQCCRYSA-N. The full InChI is InChI=1S/C7H12O5/c1-3-5(9)4(2-8)12-6(3)7(10)11/h3-6,8-9H,2H2,1H3,(H,10,11)/t3-,4-,5+,6-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid?
(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid has a molecular weight of 176.17 g/mol, XLogP of -1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid is sourced from PubChem (CID 129100441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).