[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-anilinooxan-2-yl]methyl acetate

C20H25NO9 — CID 101010152

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-anilinooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Nc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H25NO9/c1-11(22)26-10-16-17(27-12(2)23)18(28-13(3)24)19(29-14(4)25)20(30-16)21-15-8-6-5-7-9-15/h5-9,16-21H,10H2,1-4H3/t16-,17-,18+,19-,20?/m1/s1
InChIKeyBUWRELKHEYDARI-QUIYGKKVSA-N
MW423.42 g/mol
LogP1.18
Rot. Bonds7

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-anilinooxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-anilinooxan-2-yl]methyl acetate (PubChem CID 101010152) has the molecular formula C20H25NO9 and a molecular weight of 423.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-anilinooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-anilinooxan-2-yl]methyl acetate
PubChem CID101010152
Molecular FormulaC20H25NO9
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-anilinooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Nc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H25NO9/c1-11(22)26-10-16-17(27-12(2)23)18(28-13(3)24)19(29-14(4)25)20(30-16)21-15-8-6-5-7-9-15/h5-9,16-21H,10H2,1-4H3/t16-,17-,18+,19-,20?/m1/s1
InChIKeyBUWRELKHEYDARI-QUIYGKKVSA-N
XLogP1.18
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Acetic acid 3,5-diacetoxy-2-acetoxymethyl-6-m-tolylamino-tetrahydro-pyran-4-yl ester
CID 3103089
N-D-Glucosylarylamine
CID 439919
N-(D-Glucopyranosyl)aniline
CID 71150159
D-Xylopyranosylamine, N-(4-nitrophenyl)-, 2,3,4-triacetate
CID 123011
[3,4,5-Triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
CID 3560986
N-p-Fluorophenyl-D-glucosylamine-
CID 171384019
N-p-Nitrophenyl-D-ribosylamine triacetate
CID 122994
N-(4-fluorophenyl)-beta-D-mannopyranosylamine
CID 139061044
N-(3-fluorophenyl)-beta-D-mannopyranosylamine
CID 139061045
N-(2-fluorophenyl)-beta-D-mannopyranosylamine
CID 139061046
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
CID 2802097
4,5-dicarbonyloxy-6-(carbonyloxymethyl)-3-(phenylamino)-2H-3,4,5,6-tetrahydrop yran-2-yl formate
CID 3471025

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-anilinooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-anilinooxan-2-yl]methyl acetate (CID 101010152) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-anilinooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-anilinooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-anilinooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Nc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-anilinooxan-2-yl]methyl acetate?
The InChIKey is BUWRELKHEYDARI-QUIYGKKVSA-N. The full InChI is InChI=1S/C20H25NO9/c1-11(22)26-10-16-17(27-12(2)23)18(28-13(3)24)19(29-14(4)25)20(30-16)21-15-8-6-5-7-9-15/h5-9,16-21H,10H2,1-4H3/t16-,17-,18+,19-,20?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-anilinooxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-anilinooxan-2-yl]methyl acetate has a molecular weight of 423.42 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-anilinooxan-2-yl]methyl acetate is sourced from PubChem (CID 101010152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).