methyl 2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)oxan-4-yl]oxyacetate

C15H19NO10 — CID 140985689

IUPACmethyl 2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)oxan-4-yl]oxyacetate
SMILESCOC(=O)CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@](O)(c2ccc([N+](=O)[O-])cc2)[C@@H]1O
InChIInChI=1S/C15H19NO10/c1-24-11(18)7-25-13-12(19)10(6-17)26-15(21,14(13)20)8-2-4-9(5-3-8)16(22)23/h2-5,10,12-14,17,19-21H,6-7H2,1H3/t10-,12+,13+,14-,15+/m1/s1
InChIKeyCVJOPQUHRBNTGX-NZNQWUEYSA-N
MW373.31 g/mol
LogP-1.59
Rot. Bonds6

About methyl 2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)oxan-4-yl]oxyacetate

methyl 2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)oxan-4-yl]oxyacetate (PubChem CID 140985689) has the molecular formula C15H19NO10 and a molecular weight of 373.31 g/mol. Its IUPAC name is methyl 2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)oxan-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)oxan-4-yl]oxyacetate
PubChem CID140985689
Molecular FormulaC15H19NO10
Molecular Weight373.31 g/mol
Exact Mass373.10
IUPAC Namemethyl 2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)oxan-4-yl]oxyacetate
SMILESCOC(=O)CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@](O)(c2ccc([N+](=O)[O-])cc2)[C@@H]1O
InChIInChI=1S/C15H19NO10/c1-24-11(18)7-25-13-12(19)10(6-17)26-15(21,14(13)20)8-2-4-9(5-3-8)16(22)23/h2-5,10,12-14,17,19-21H,6-7H2,1H3/t10-,12+,13+,14-,15+/m1/s1
InChIKeyCVJOPQUHRBNTGX-NZNQWUEYSA-N
XLogP-1.59
TPSA168.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)oxan-4-yl]oxyacetate?
The IUPAC name of methyl 2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)oxan-4-yl]oxyacetate (CID 140985689) is methyl 2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)oxan-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)oxan-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)oxan-4-yl]oxyacetate is COC(=O)CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@](O)(c2ccc([N+](=O)[O-])cc2)[C@@H]1O.
What is the InChIKey of methyl 2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)oxan-4-yl]oxyacetate?
The InChIKey is CVJOPQUHRBNTGX-NZNQWUEYSA-N. The full InChI is InChI=1S/C15H19NO10/c1-24-11(18)7-25-13-12(19)10(6-17)26-15(21,14(13)20)8-2-4-9(5-3-8)16(22)23/h2-5,10,12-14,17,19-21H,6-7H2,1H3/t10-,12+,13+,14-,15+/m1/s1.
What are the key properties of methyl 2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)oxan-4-yl]oxyacetate?
methyl 2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)oxan-4-yl]oxyacetate has a molecular weight of 373.31 g/mol, XLogP of -1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)oxan-4-yl]oxyacetate is sourced from PubChem (CID 140985689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).