(2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4,5-tetrol

C12H25O7S+ — CID 159455186

IUPAC(2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4,5-tetrol
SMILESCC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H25O7S/c1-2-6(14)11(18)12(19)8(16)5-20-4-7(15)10(17)9(20)3-13/h6-19H,2-5H2,1H3/q+1/t6-,7+,8+,9+,10-,11+,12+,20?/m0/s1
InChIKeyHRSQKLLALYJUAA-CAFVBXMMSA-N
MW313.39 g/mol
LogP-3.45
Rot. Bonds7

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

(2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4,5-tetrol (PubChem CID 159455186) has the molecular formula C12H25O7S+ and a molecular weight of 313.39 g/mol. Its IUPAC name is (2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4,5-tetrol
PubChem CID159455186
Molecular FormulaC12H25O7S+
Molecular Weight313.39 g/mol
Exact Mass313.13
IUPAC Name(2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4,5-tetrol
SMILESCC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H25O7S/c1-2-6(14)11(18)12(19)8(16)5-20-4-7(15)10(17)9(20)3-13/h6-19H,2-5H2,1H3/q+1/t6-,7+,8+,9+,10-,11+,12+,20?/m0/s1
InChIKeyHRSQKLLALYJUAA-CAFVBXMMSA-N
XLogP-3.45
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.39
LogP ≤ 5-3.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4,5-tetrol?
The IUPAC name of (2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4,5-tetrol (CID 159455186) is (2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4,5-tetrol is CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4,5-tetrol?
The InChIKey is HRSQKLLALYJUAA-CAFVBXMMSA-N. The full InChI is InChI=1S/C12H25O7S/c1-2-6(14)11(18)12(19)8(16)5-20-4-7(15)10(17)9(20)3-13/h6-19H,2-5H2,1H3/q+1/t6-,7+,8+,9+,10-,11+,12+,20?/m0/s1.
What are the key properties of (2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4,5-tetrol?
(2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4,5-tetrol has a molecular weight of 313.39 g/mol, XLogP of -3.45, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4,5-tetrol is sourced from PubChem (CID 159455186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).