[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate

C16H23NO11S2 — CID 172963044

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate
SMILESCOc1ccc(C/C(=N/OS(=O)(=O)O)S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1OC
InChIInChI=1S/C16H23NO11S2/c1-25-9-4-3-8(5-10(9)26-2)6-12(17-28-30(22,23)24)29-16-15(21)14(20)13(19)11(7-18)27-16/h3-5,11,13-16,18-21H,6-7H2,1-2H3,(H,22,23,24)/b17-12-/t11-,13+,14+,15+,16+/m0/s1
InChIKeyQSRPUECPQQYEBY-DDIYZTTISA-N
MW469.49 g/mol
LogP-1.09
Rot. Bonds8

About [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate

[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate (PubChem CID 172963044) has the molecular formula C16H23NO11S2 and a molecular weight of 469.49 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate
PubChem CID172963044
Molecular FormulaC16H23NO11S2
Molecular Weight469.49 g/mol
Exact Mass469.07
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate
SMILESCOc1ccc(C/C(=N/OS(=O)(=O)O)S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1OC
InChIInChI=1S/C16H23NO11S2/c1-25-9-4-3-8(5-10(9)26-2)6-12(17-28-30(22,23)24)29-16-15(21)14(20)13(19)11(7-18)27-16/h3-5,11,13-16,18-21H,6-7H2,1-2H3,(H,22,23,24)/b17-12-/t11-,13+,14+,15+,16+/m0/s1
InChIKeyQSRPUECPQQYEBY-DDIYZTTISA-N
XLogP-1.09
TPSA184.57 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 5-1.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate (CID 172963044) is [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate is COc1ccc(C/C(=N/OS(=O)(=O)O)S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1OC.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate?
The InChIKey is QSRPUECPQQYEBY-DDIYZTTISA-N. The full InChI is InChI=1S/C16H23NO11S2/c1-25-9-4-3-8(5-10(9)26-2)6-12(17-28-30(22,23)24)29-16-15(21)14(20)13(19)11(7-18)27-16/h3-5,11,13-16,18-21H,6-7H2,1-2H3,(H,22,23,24)/b17-12-/t11-,13+,14+,15+,16+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate?
[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate has a molecular weight of 469.49 g/mol, XLogP of -1.09, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate is sourced from PubChem (CID 172963044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).