(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol

C12H22O10S — CID 177418193

IUPAC(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESOC[C@H]1O[C@@](CO)(O[C@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O10S/c13-1-4-6(16)10(20)12(3-15,21-4)22-11-9(19)8(18)7(17)5(2-14)23-11/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+/m1/s1
InChIKeyCNNFAPGIVWNXMT-DJHAAKORSA-N
MW358.37 g/mol
LogP-4.68
Rot. Bonds5

About (2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 177418193) has the molecular formula C12H22O10S and a molecular weight of 358.37 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID177418193
Molecular FormulaC12H22O10S
Molecular Weight358.37 g/mol
Exact Mass358.09
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESOC[C@H]1O[C@@](CO)(O[C@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O10S/c13-1-4-6(16)10(20)12(3-15,21-4)22-11-9(19)8(18)7(17)5(2-14)23-11/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+/m1/s1
InChIKeyCNNFAPGIVWNXMT-DJHAAKORSA-N
XLogP-4.68
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500358.37
LogP ≤ 5-4.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol (CID 177418193) is (2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol is OC[C@H]1O[C@@](CO)(O[C@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is CNNFAPGIVWNXMT-DJHAAKORSA-N. The full InChI is InChI=1S/C12H22O10S/c13-1-4-6(16)10(20)12(3-15,21-4)22-11-9(19)8(18)7(17)5(2-14)23-11/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 358.37 g/mol, XLogP of -4.68, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 177418193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).