[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydecan-3-yl] sulfate

C15H30O9S2 — CID 162648329

IUPAC[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydecan-3-yl] sulfate
SMILESCCCCCC[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C15H30O9S2/c1-2-3-4-5-6-10(17)15(24-26(21,22)23)12(19)9-25-8-11(18)14(20)13(25)7-16/h10-20H,2-9H2,1H3/t10-,11-,12-,13-,14+,15+,25?/m1/s1
InChIKeyBHIFPPFBSVILRO-LCMDKORTSA-N
MW418.53 g/mol
LogP-1.76
Rot. Bonds12

About [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydecan-3-yl] sulfate

[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydecan-3-yl] sulfate (PubChem CID 162648329) has the molecular formula C15H30O9S2 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydecan-3-yl] sulfate.

Molecular Properties

Compound Name[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydecan-3-yl] sulfate
PubChem CID162648329
Molecular FormulaC15H30O9S2
Molecular Weight418.53 g/mol
Exact Mass418.13
IUPAC Name[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydecan-3-yl] sulfate
SMILESCCCCCC[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C15H30O9S2/c1-2-3-4-5-6-10(17)15(24-26(21,22)23)12(19)9-25-8-11(18)14(20)13(25)7-16/h10-20H,2-9H2,1H3/t10-,11-,12-,13-,14+,15+,25?/m1/s1
InChIKeyBHIFPPFBSVILRO-LCMDKORTSA-N
XLogP-1.76
TPSA167.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydecan-3-yl] sulfate?
The IUPAC name of [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydecan-3-yl] sulfate (CID 162648329) is [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydecan-3-yl] sulfate.
What is the SMILES notation for [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydecan-3-yl] sulfate?
The canonical SMILES for [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydecan-3-yl] sulfate is CCCCCC[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydecan-3-yl] sulfate?
The InChIKey is BHIFPPFBSVILRO-LCMDKORTSA-N. The full InChI is InChI=1S/C15H30O9S2/c1-2-3-4-5-6-10(17)15(24-26(21,22)23)12(19)9-25-8-11(18)14(20)13(25)7-16/h10-20H,2-9H2,1H3/t10-,11-,12-,13-,14+,15+,25?/m1/s1.
What are the key properties of [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydecan-3-yl] sulfate?
[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydecan-3-yl] sulfate has a molecular weight of 418.53 g/mol, XLogP of -1.76, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydecan-3-yl] sulfate is sourced from PubChem (CID 162648329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).