(2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-methylsulfanyloxolan-2-yl]-2-hydroxyacetic acid

C7H12O6S — CID 45093778

IUPAC(2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-methylsulfanyloxolan-2-yl]-2-hydroxyacetic acid
SMILESCSC1O[C@H]([C@H](O)C(=O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H12O6S/c1-14-7-3(9)2(8)5(13-7)4(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5+,7?/m1/s1
InChIKeyLXNWGHCNDHODMM-XZKARQSESA-N
MW224.23 g/mol
LogP-1.76
Rot. Bonds3

About (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-methylsulfanyloxolan-2-yl]-2-hydroxyacetic acid

(2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-methylsulfanyloxolan-2-yl]-2-hydroxyacetic acid (PubChem CID 45093778) has the molecular formula C7H12O6S and a molecular weight of 224.23 g/mol. Its IUPAC name is (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-methylsulfanyloxolan-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-methylsulfanyloxolan-2-yl]-2-hydroxyacetic acid
PubChem CID45093778
Molecular FormulaC7H12O6S
Molecular Weight224.23 g/mol
Exact Mass224.04
IUPAC Name(2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-methylsulfanyloxolan-2-yl]-2-hydroxyacetic acid
SMILESCSC1O[C@H]([C@H](O)C(=O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H12O6S/c1-14-7-3(9)2(8)5(13-7)4(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5+,7?/m1/s1
InChIKeyLXNWGHCNDHODMM-XZKARQSESA-N
XLogP-1.76
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 5-1.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

D-Galactono-1,4-Lactone
CID 97165
L-Gulonic acid, gamma-lactone
CID 439373
D-glucaro-1,4-lactone
CID 122306
L-galactono-1,4-lactone
CID 6857365
GlyTouCan:G63727IH
CID 1149778
Gulonolactone
CID 165105
5-(1,2-Dihydroxy-ethyl)-3,4-dihydroxy-dihydro-furan-2-one
CID 608
L-Idaric acid, 1,4-lactone
CID 11873519
D-Gluconolactone
CID 439994
L-Rhamnono-1,4-lactone
CID 5460219
D-Saccharic acid 1,4-lactone
CID 78997
6-Deoxy-L-galactonolactone
CID 242516

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-methylsulfanyloxolan-2-yl]-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-methylsulfanyloxolan-2-yl]-2-hydroxyacetic acid (CID 45093778) is (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-methylsulfanyloxolan-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-methylsulfanyloxolan-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-methylsulfanyloxolan-2-yl]-2-hydroxyacetic acid is CSC1O[C@H]([C@H](O)C(=O)O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-methylsulfanyloxolan-2-yl]-2-hydroxyacetic acid?
The InChIKey is LXNWGHCNDHODMM-XZKARQSESA-N. The full InChI is InChI=1S/C7H12O6S/c1-14-7-3(9)2(8)5(13-7)4(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5+,7?/m1/s1.
What are the key properties of (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-methylsulfanyloxolan-2-yl]-2-hydroxyacetic acid?
(2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-methylsulfanyloxolan-2-yl]-2-hydroxyacetic acid has a molecular weight of 224.23 g/mol, XLogP of -1.76, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-methylsulfanyloxolan-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 45093778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).