methanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate

C15H21NO10 — CID 158777690

IUPACmethanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate
SMILESCO.COC(=O)c1ccc(O[C@H]2C[C@@H](O)[C@H](O)C(CO)O2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO9.CH4O/c1-22-14(19)7-2-3-10(8(4-7)15(20)21)23-12-5-9(17)13(18)11(6-16)24-12;1-2/h2-4,9,11-13,16-18H,5-6H2,1H3;2H,1H3/t9-,11?,12-,13+;/m1./s1
InChIKeyIQRGFDZJIYSSPB-VLASPLLRSA-N
MW375.33 g/mol
LogP-0.80
Rot. Bonds5

About methanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate

methanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate (PubChem CID 158777690) has the molecular formula C15H21NO10 and a molecular weight of 375.33 g/mol. Its IUPAC name is methanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate.

Molecular Properties

Compound Namemethanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate
PubChem CID158777690
Molecular FormulaC15H21NO10
Molecular Weight375.33 g/mol
Exact Mass375.12
IUPAC Namemethanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate
SMILESCO.COC(=O)c1ccc(O[C@H]2C[C@@H](O)[C@H](O)C(CO)O2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO9.CH4O/c1-22-14(19)7-2-3-10(8(4-7)15(20)21)23-12-5-9(17)13(18)11(6-16)24-12;1-2/h2-4,9,11-13,16-18H,5-6H2,1H3;2H,1H3/t9-,11?,12-,13+;/m1./s1
InChIKeyIQRGFDZJIYSSPB-VLASPLLRSA-N
XLogP-0.80
TPSA168.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 5-0.80
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 methanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate?
The IUPAC name of methanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate (CID 158777690) is methanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate.
What is the SMILES notation for methanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate?
The canonical SMILES for methanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate is CO.COC(=O)c1ccc(O[C@H]2C[C@@H](O)[C@H](O)C(CO)O2)c([N+](=O)[O-])c1.
What is the InChIKey of methanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate?
The InChIKey is IQRGFDZJIYSSPB-VLASPLLRSA-N. The full InChI is InChI=1S/C14H17NO9.CH4O/c1-22-14(19)7-2-3-10(8(4-7)15(20)21)23-12-5-9(17)13(18)11(6-16)24-12;1-2/h2-4,9,11-13,16-18H,5-6H2,1H3;2H,1H3/t9-,11?,12-,13+;/m1./s1.
What are the key properties of methanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate?
methanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate has a molecular weight of 375.33 g/mol, XLogP of -0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate is sourced from PubChem (CID 158777690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).