[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate

C17H20N2O9 — CID 91517749

IUPAC[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Nc2ccc([N+](=O)[O-])cc2)OC[C@@H]1OC(C)=O
InChIInChI=1S/C17H20N2O9/c1-9(20)26-14-8-25-17(16(28-11(3)22)15(14)27-10(2)21)18-12-4-6-13(7-5-12)19(23)24/h4-7,14-18H,8H2,1-3H3/t14-,15-,16+,17+/m0/s1
InChIKeyAUBLYQAWASNETD-MWDXBVQZSA-N
MW396.35 g/mol
LogP1.16
Rot. Bonds6

About [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate

[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate (PubChem CID 91517749) has the molecular formula C17H20N2O9 and a molecular weight of 396.35 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate
PubChem CID91517749
Molecular FormulaC17H20N2O9
Molecular Weight396.35 g/mol
Exact Mass396.12
IUPAC Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Nc2ccc([N+](=O)[O-])cc2)OC[C@@H]1OC(C)=O
InChIInChI=1S/C17H20N2O9/c1-9(20)26-14-8-25-17(16(28-11(3)22)15(14)27-10(2)21)18-12-4-6-13(7-5-12)19(23)24/h4-7,14-18H,8H2,1-3H3/t14-,15-,16+,17+/m0/s1
InChIKeyAUBLYQAWASNETD-MWDXBVQZSA-N
XLogP1.16
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(Hydroxymethyl)-5-[(4-nitrophenyl)amino]oxolane-3,4-diol
CID 2848744
D-Xylopyranosylamine, N-(4-nitrophenyl)-, 2,3,4-triacetate
CID 123011
2-[(4-nitrophenyl)amino]-2H-3,4,5,6-tetrahydropyran-3,4,5-triol
CID 373205
[3,4,5-Triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
CID 3560986
N-p-Nitrophenyl-D-ribosylamine triacetate
CID 122994
2-Methyl-6-[(3-nitrophenyl)amino]oxane-3,4,5-triol
CID 2848679
(2R,3R,4S,5R)-2-(4-nitroanilino)oxane-3,4,5-triol
CID 5339961
beta-D-Glucopyranosylamine, N-(4-nitrophenyl)-, 2,3,4,6-tetraacetate
CID 15038250
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)oxane-3,4,5-triol
CID 7153178
p-nitro-N-phenyl-d-glucosylamine
CID 9814827
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate
CID 11016936
2-(4-Nitroanilino)ethyl acetate
CID 18698654

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate (CID 91517749) is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Nc2ccc([N+](=O)[O-])cc2)OC[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate?
The InChIKey is AUBLYQAWASNETD-MWDXBVQZSA-N. The full InChI is InChI=1S/C17H20N2O9/c1-9(20)26-14-8-25-17(16(28-11(3)22)15(14)27-10(2)21)18-12-4-6-13(7-5-12)19(23)24/h4-7,14-18H,8H2,1-3H3/t14-,15-,16+,17+/m0/s1.
What are the key properties of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate?
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate has a molecular weight of 396.35 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate is sourced from PubChem (CID 91517749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).