(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol

C9H18O6S — CID 87182324

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol
SMILESCC(C)(S)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H18O6S/c1-9(2,16)15-8-7(13)6(12)5(11)4(3-10)14-8/h4-8,10-13,16H,3H2,1-2H3/t4-,5+,6+,7-,8-/m1/s1
InChIKeyMPLQECSXGYIVRD-DWOUCZDBSA-N
MW254.30 g/mol
LogP-1.53
Rot. Bonds3

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol (PubChem CID 87182324) has the molecular formula C9H18O6S and a molecular weight of 254.30 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol
PubChem CID87182324
Molecular FormulaC9H18O6S
Molecular Weight254.30 g/mol
Exact Mass254.08
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol
SMILESCC(C)(S)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H18O6S/c1-9(2,16)15-8-7(13)6(12)5(11)4(3-10)14-8/h4-8,10-13,16H,3H2,1-2H3/t4-,5+,6+,7-,8-/m1/s1
InChIKeyMPLQECSXGYIVRD-DWOUCZDBSA-N
XLogP-1.53
TPSA99.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 5-1.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol with MolForge

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Related Compounds

2-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanenitrile
CID 5459857
(2R,4S,5S)-2-[(3S,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174111415
(2S,3S,4S,5S,6S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91694274
(3R,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167273002
(2R,3R,4R,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67410978
(4S,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160607316
(2R,3S,5S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121297517
(2R,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121419897
(2S,4S,5S)-2-(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160852140
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol (CID 87182324) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol is CC(C)(S)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol?
The InChIKey is MPLQECSXGYIVRD-DWOUCZDBSA-N. The full InChI is InChI=1S/C9H18O6S/c1-9(2,16)15-8-7(13)6(12)5(11)4(3-10)14-8/h4-8,10-13,16H,3H2,1-2H3/t4-,5+,6+,7-,8-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol has a molecular weight of 254.30 g/mol, XLogP of -1.53, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol is sourced from PubChem (CID 87182324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).