[(2R,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C11H20O11S — CID 71300310

IUPAC[(2R,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCC(=O)OC[C@@H](O)CO[C@@H]1O[C@@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O11S/c1-5(12)20-2-6(13)3-21-11-10(16)9(15)8(14)7(22-11)4-23(17,18)19/h6-11,13-16H,2-4H2,1H3,(H,17,18,19)/t6-,7+,8-,9+,10-,11-/m1/s1
InChIKeyGWOURQAWIHLHOD-UATFONFRSA-N
MW360.34 g/mol
LogP-3.38
Rot. Bonds7

About [(2R,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2R,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 71300310) has the molecular formula C11H20O11S and a molecular weight of 360.34 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
PubChem CID71300310
Molecular FormulaC11H20O11S
Molecular Weight360.34 g/mol
Exact Mass360.07
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCC(=O)OC[C@@H](O)CO[C@@H]1O[C@@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O11S/c1-5(12)20-2-6(13)3-21-11-10(16)9(15)8(14)7(22-11)4-23(17,18)19/h6-11,13-16H,2-4H2,1H3,(H,17,18,19)/t6-,7+,8-,9+,10-,11-/m1/s1
InChIKeyGWOURQAWIHLHOD-UATFONFRSA-N
XLogP-3.38
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 5-3.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 71300310) is [(2R,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CC(=O)OC[C@@H](O)CO[C@@H]1O[C@@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The InChIKey is GWOURQAWIHLHOD-UATFONFRSA-N. The full InChI is InChI=1S/C11H20O11S/c1-5(12)20-2-6(13)3-21-11-10(16)9(15)8(14)7(22-11)4-23(17,18)19/h6-11,13-16H,2-4H2,1H3,(H,17,18,19)/t6-,7+,8-,9+,10-,11-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
[(2R,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 360.34 g/mol, XLogP of -3.38, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 71300310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).