(2S,3S,4S)-3,4,5-trihydroxy-2-methyloxolane-3-carboxylic acid

C6H10O6 — CID 11636912

IUPAC(2S,3S,4S)-3,4,5-trihydroxy-2-methyloxolane-3-carboxylic acid
SMILESC[C@@H]1OC(O)[C@@H](O)[C@@]1(O)C(=O)O
InChIInChI=1S/C6H10O6/c1-2-6(11,5(9)10)3(7)4(8)12-2/h2-4,7-8,11H,1H3,(H,9,10)/t2-,3+,4?,6+/m0/s1
InChIKeyPAIOZXJXGSOKFN-QTWVYPCYSA-N
MW178.14 g/mol
LogP-2.10
Rot. Bonds1

About (2S,3S,4S)-3,4,5-trihydroxy-2-methyloxolane-3-carboxylic acid

(2S,3S,4S)-3,4,5-trihydroxy-2-methyloxolane-3-carboxylic acid (PubChem CID 11636912) has the molecular formula C6H10O6 and a molecular weight of 178.14 g/mol. Its IUPAC name is (2S,3S,4S)-3,4,5-trihydroxy-2-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3,4,5-trihydroxy-2-methyloxolane-3-carboxylic acid
PubChem CID11636912
Molecular FormulaC6H10O6
Molecular Weight178.14 g/mol
Exact Mass178.05
IUPAC Name(2S,3S,4S)-3,4,5-trihydroxy-2-methyloxolane-3-carboxylic acid
SMILESC[C@@H]1OC(O)[C@@H](O)[C@@]1(O)C(=O)O
InChIInChI=1S/C6H10O6/c1-2-6(11,5(9)10)3(7)4(8)12-2/h2-4,7-8,11H,1H3,(H,9,10)/t2-,3+,4?,6+/m0/s1
InChIKeyPAIOZXJXGSOKFN-QTWVYPCYSA-N
XLogP-2.10
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-2.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3,4,5-trihydroxy-2-methyloxolane-3-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3,4,5-trihydroxy-2-methyloxolane-3-carboxylic acid (CID 11636912) is (2S,3S,4S)-3,4,5-trihydroxy-2-methyloxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3,4,5-trihydroxy-2-methyloxolane-3-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3,4,5-trihydroxy-2-methyloxolane-3-carboxylic acid is C[C@@H]1OC(O)[C@@H](O)[C@@]1(O)C(=O)O.
What is the InChIKey of (2S,3S,4S)-3,4,5-trihydroxy-2-methyloxolane-3-carboxylic acid?
The InChIKey is PAIOZXJXGSOKFN-QTWVYPCYSA-N. The full InChI is InChI=1S/C6H10O6/c1-2-6(11,5(9)10)3(7)4(8)12-2/h2-4,7-8,11H,1H3,(H,9,10)/t2-,3+,4?,6+/m0/s1.
What are the key properties of (2S,3S,4S)-3,4,5-trihydroxy-2-methyloxolane-3-carboxylic acid?
(2S,3S,4S)-3,4,5-trihydroxy-2-methyloxolane-3-carboxylic acid has a molecular weight of 178.14 g/mol, XLogP of -2.10, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3,4,5-trihydroxy-2-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 11636912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).