(2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol

C14H26O8S — CID 46227854

IUPAC(2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol
SMILESCC(C)O[C@H]1O[C@H](CO)[C@H](S[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1O
InChIInChI=1S/C14H26O8S/c1-6(2)21-13-7(16)3-10(9(4-15)22-13)23-14-12(19)11(18)8(17)5-20-14/h6-19H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12-,13+,14+/m1/s1
InChIKeyVEMLOLXADZNJCR-LDIBXLSFSA-N
MW354.42 g/mol
LogP-1.58
Rot. Bonds5

About (2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol

(2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol (PubChem CID 46227854) has the molecular formula C14H26O8S and a molecular weight of 354.42 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol
PubChem CID46227854
Molecular FormulaC14H26O8S
Molecular Weight354.42 g/mol
Exact Mass354.13
IUPAC Name(2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol
SMILESCC(C)O[C@H]1O[C@H](CO)[C@H](S[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1O
InChIInChI=1S/C14H26O8S/c1-6(2)21-13-7(16)3-10(9(4-15)22-13)23-14-12(19)11(18)8(17)5-20-14/h6-19H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12-,13+,14+/m1/s1
InChIKeyVEMLOLXADZNJCR-LDIBXLSFSA-N
XLogP-1.58
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol (CID 46227854) is (2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol is CC(C)O[C@H]1O[C@H](CO)[C@H](S[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol?
The InChIKey is VEMLOLXADZNJCR-LDIBXLSFSA-N. The full InChI is InChI=1S/C14H26O8S/c1-6(2)21-13-7(16)3-10(9(4-15)22-13)23-14-12(19)11(18)8(17)5-20-14/h6-19H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12-,13+,14+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol has a molecular weight of 354.42 g/mol, XLogP of -1.58, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 46227854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).