(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol chloride

C12H25ClO9S — CID 52942310

IUPAC(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol chloride
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.[Cl-]
InChIInChI=1S/C12H25O9S.ClH/c13-1-5(15)10(19)12(21)11(20)7(17)4-22-3-6(16)9(18)8(22)2-14;/h5-21H,1-4H2;1H/q+1;/p-1/t5-,6+,7+,8+,9-,10+,11+,12+,22?;/m0./s1
InChIKeyRCIVZPJZNIFSOZ-RDZATYDKSA-M
MW380.84 g/mol
LogP-8.50
Rot. Bonds8

About (2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol chloride

(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol chloride (PubChem CID 52942310) has the molecular formula C12H25ClO9S and a molecular weight of 380.84 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol chloride.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol chloride
PubChem CID52942310
Molecular FormulaC12H25ClO9S
Molecular Weight380.84 g/mol
Exact Mass380.09
IUPAC Name(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol chloride
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.[Cl-]
InChIInChI=1S/C12H25O9S.ClH/c13-1-5(15)10(19)12(21)11(20)7(17)4-22-3-6(16)9(18)8(22)2-14;/h5-21H,1-4H2;1H/q+1;/p-1/t5-,6+,7+,8+,9-,10+,11+,12+,22?;/m0./s1
InChIKeyRCIVZPJZNIFSOZ-RDZATYDKSA-M
XLogP-8.50
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.84
LogP ≤ 5-8.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol chloride?
The IUPAC name of (2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol chloride (CID 52942310) is (2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol chloride.
What is the SMILES notation for (2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol chloride?
The canonical SMILES for (2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol chloride is OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.[Cl-].
What is the InChIKey of (2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol chloride?
The InChIKey is RCIVZPJZNIFSOZ-RDZATYDKSA-M. The full InChI is InChI=1S/C12H25O9S.ClH/c13-1-5(15)10(19)12(21)11(20)7(17)4-22-3-6(16)9(18)8(22)2-14;/h5-21H,1-4H2;1H/q+1;/p-1/t5-,6+,7+,8+,9-,10+,11+,12+,22?;/m0./s1.
What are the key properties of (2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol chloride?
(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol chloride has a molecular weight of 380.84 g/mol, XLogP of -8.50, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol chloride is sourced from PubChem (CID 52942310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).