(3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol

C13H24O9S — CID 118360426

IUPAC(3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol
SMILESCCC1O[C@H](O[C@H]2SC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C13H24O9S/c1-2-4-6(15)8(17)10(19)12(21-4)22-13-11(20)9(18)7(16)5(3-14)23-13/h4-20H,2-3H2,1H3/t4?,5?,6-,7-,8?,9+,10-,11?,12-,13+/m1/s1
InChIKeyOPSWNNLTTCRRBX-YBKAYZEPSA-N
MW356.39 g/mol
LogP-3.26
Rot. Bonds4

About (3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol

(3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol (PubChem CID 118360426) has the molecular formula C13H24O9S and a molecular weight of 356.39 g/mol. Its IUPAC name is (3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol
PubChem CID118360426
Molecular FormulaC13H24O9S
Molecular Weight356.39 g/mol
Exact Mass356.11
IUPAC Name(3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol
SMILESCCC1O[C@H](O[C@H]2SC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C13H24O9S/c1-2-4-6(15)8(17)10(19)12(21-4)22-13-11(20)9(18)7(16)5(3-14)23-13/h4-20H,2-3H2,1H3/t4?,5?,6-,7-,8?,9+,10-,11?,12-,13+/m1/s1
InChIKeyOPSWNNLTTCRRBX-YBKAYZEPSA-N
XLogP-3.26
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.39
LogP ≤ 5-3.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol (CID 118360426) is (3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol is CCC1O[C@H](O[C@H]2SC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C(O)[C@@H]1O.
What is the InChIKey of (3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is OPSWNNLTTCRRBX-YBKAYZEPSA-N. The full InChI is InChI=1S/C13H24O9S/c1-2-4-6(15)8(17)10(19)12(21-4)22-13-11(20)9(18)7(16)5(3-14)23-13/h4-20H,2-3H2,1H3/t4?,5?,6-,7-,8?,9+,10-,11?,12-,13+/m1/s1.
What are the key properties of (3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol?
(3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 356.39 g/mol, XLogP of -3.26, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 118360426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).