[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[[benzyl(formyl)amino]methyl]oxolan-3-yl] acetate

C19H23NO8 — CID 101453095

IUPAC[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[[benzyl(formyl)amino]methyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](CN(C=O)Cc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H23NO8/c1-12(22)25-17-16(10-20(11-21)9-15-7-5-4-6-8-15)28-19(27-14(3)24)18(17)26-13(2)23/h4-8,11,16-19H,9-10H2,1-3H3/t16-,17-,18-,19-/m1/s1
InChIKeyKRMACOJADUEYQJ-NCXUSEDFSA-N
MW393.39 g/mol
LogP0.80
Rot. Bonds8

About [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[[benzyl(formyl)amino]methyl]oxolan-3-yl] acetate

[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[[benzyl(formyl)amino]methyl]oxolan-3-yl] acetate (PubChem CID 101453095) has the molecular formula C19H23NO8 and a molecular weight of 393.39 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[[benzyl(formyl)amino]methyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[[benzyl(formyl)amino]methyl]oxolan-3-yl] acetate
PubChem CID101453095
Molecular FormulaC19H23NO8
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC Name[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[[benzyl(formyl)amino]methyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](CN(C=O)Cc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H23NO8/c1-12(22)25-17-16(10-20(11-21)9-15-7-5-4-6-8-15)28-19(27-14(3)24)18(17)26-13(2)23/h4-8,11,16-19H,9-10H2,1-3H3/t16-,17-,18-,19-/m1/s1
InChIKeyKRMACOJADUEYQJ-NCXUSEDFSA-N
XLogP0.80
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(N-benzyl)amino-5-deoxy-1,2-O-isopropylidene-3-O-methyl-a-D-xylo-furanosyl)-(R,S)-2,3,3,3-tetrafluoropropanamide
CID 139178093
[(2R,3R,6R,6aS)-2-acetyloxy-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl] acetate
CID 70310665
[(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate
CID 139051609
[(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 139055418
N-Benzyl-6-deoxy-3,6-iminomethylene-1,2,3,5-O-tetraacetyl-alpha-D-1(S)-epiallofuranose
CID 139081329
1-Benzyl-5-oxopyrrolidine-triyl triacetate
CID 154574218
[(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate
CID 10542620
[(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate
CID 10661241
[(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate
CID 10662361
5-[[Benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol
CID 10131717
1-Benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea
CID 10133385
(3R,4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol
CID 59922392

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[[benzyl(formyl)amino]methyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[[benzyl(formyl)amino]methyl]oxolan-3-yl] acetate (CID 101453095) is [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[[benzyl(formyl)amino]methyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[[benzyl(formyl)amino]methyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[[benzyl(formyl)amino]methyl]oxolan-3-yl] acetate is CC(=O)O[C@@H]1O[C@H](CN(C=O)Cc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[[benzyl(formyl)amino]methyl]oxolan-3-yl] acetate?
The InChIKey is KRMACOJADUEYQJ-NCXUSEDFSA-N. The full InChI is InChI=1S/C19H23NO8/c1-12(22)25-17-16(10-20(11-21)9-15-7-5-4-6-8-15)28-19(27-14(3)24)18(17)26-13(2)23/h4-8,11,16-19H,9-10H2,1-3H3/t16-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[[benzyl(formyl)amino]methyl]oxolan-3-yl] acetate?
[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[[benzyl(formyl)amino]methyl]oxolan-3-yl] acetate has a molecular weight of 393.39 g/mol, XLogP of 0.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[[benzyl(formyl)amino]methyl]oxolan-3-yl] acetate is sourced from PubChem (CID 101453095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).