[(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C23H29NO10 — CID 139055418

IUPAC[(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](N(Cc2ccccc2)C(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H29NO10/c1-13(25)24(11-18-9-7-6-8-10-18)23-22(33-17(5)29)21(32-16(4)28)20(31-15(3)27)19(34-23)12-30-14(2)26/h6-10,19-23H,11-12H2,1-5H3/t19-,20-,21+,22-,23-/m0/s1
InChIKeyUCVCGIOXJQCFIJ-HPAIXVDQSA-N
MW479.48 g/mol
LogP1.12
Rot. Bonds8

About [(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 139055418) has the molecular formula C23H29NO10 and a molecular weight of 479.48 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID139055418
Molecular FormulaC23H29NO10
Molecular Weight479.48 g/mol
Exact Mass479.18
IUPAC Name[(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](N(Cc2ccccc2)C(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H29NO10/c1-13(25)24(11-18-9-7-6-8-10-18)23-22(33-17(5)29)21(32-16(4)28)20(31-15(3)27)19(34-23)12-30-14(2)26/h6-10,19-23H,11-12H2,1-5H3/t19-,20-,21+,22-,23-/m0/s1
InChIKeyUCVCGIOXJQCFIJ-HPAIXVDQSA-N
XLogP1.12
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[3,4,5-Triacetoxy-6-(5-cyano-3,4-dimethyl-2-phenyl-6-thioxo-1-pyridyl)tetrahydropyran-2-yl]methyl acetate
CID 381206
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 11144980
[3,4,5-Triacetoxy-6-(5-cyano-3-ethyl-4-methyl-2-phenyl-6-thioxo-1-pyridyl)tetrahydropyran-2-yl]methyl acetate
CID 381205
[3,4,5-Triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridinyl)oxan-2-yl]methyl acetate
CID 368869
[(2R,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridyl)tetrahydropyran-2-yl]methyl acetate
CID 3005844
[(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate
CID 102494430
2,3,4,6-tetra-O-acetyl-N-benzoyl-6-d-glucopyranosylamine
CID 129809697
[(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 134833642
[(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-phenylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134971941
N-Benzyl-6-deoxy-3,6-iminomethylene-1,2,3,5-O-tetraacetyl-alpha-D-1(S)-epiallofuranose
CID 139081329
[3,4,5-Triacetyloxy-6-[benzyl(hydroxy)amino]oxan-2-yl]methyl acetate
CID 341150
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate
CID 11268920

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 139055418) is [(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](N(Cc2ccccc2)C(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is UCVCGIOXJQCFIJ-HPAIXVDQSA-N. The full InChI is InChI=1S/C23H29NO10/c1-13(25)24(11-18-9-7-6-8-10-18)23-22(33-17(5)29)21(32-16(4)28)20(31-15(3)27)19(34-23)12-30-14(2)26/h6-10,19-23H,11-12H2,1-5H3/t19-,20-,21+,22-,23-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 479.48 g/mol, XLogP of 1.12, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 139055418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).