[(2R,3R,4R,6R)-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate

C21H27NO8 — CID 164889217

IUPAC[(2R,3R,4R,6R)-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](CCC(=O)Nc2ccccc2)C[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H27NO8/c1-13(23)27-12-19-21(29-15(3)25)18(28-14(2)24)11-17(30-19)9-10-20(26)22-16-7-5-4-6-8-16/h4-8,17-19,21H,9-12H2,1-3H3,(H,22,26)/t17-,18-,19-,21-/m1/s1
InChIKeyDBLTVZVHZVXTMD-ANTGDGSKSA-N
MW421.45 g/mol
LogP1.99
Rot. Bonds8

About [(2R,3R,4R,6R)-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate

[(2R,3R,4R,6R)-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate (PubChem CID 164889217) has the molecular formula C21H27NO8 and a molecular weight of 421.45 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,6R)-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate
PubChem CID164889217
Molecular FormulaC21H27NO8
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Name[(2R,3R,4R,6R)-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](CCC(=O)Nc2ccccc2)C[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H27NO8/c1-13(23)27-12-19-21(29-15(3)25)18(28-14(2)24)11-17(30-19)9-10-20(26)22-16-7-5-4-6-8-16/h4-8,17-19,21H,9-12H2,1-3H3,(H,22,26)/t17-,18-,19-,21-/m1/s1
InChIKeyDBLTVZVHZVXTMD-ANTGDGSKSA-N
XLogP1.99
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,6R)-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

2-Hydroxyethyl 8-anilino-8-oxooctanoate
CID 44356976
[(2R)-10-anilino-3,10-dioxodecan-2-yl] acetate
CID 172468786
Methyl 8-[(4-fluorophenyl)amino]-8-oxooctanoate
CID 46206084
Methyl suberanilate
CID 11265520
Boronic acid ligand
CID 129901982
(2R,3S,4R,5S,6R)-5-acetamido-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4-diyl diacetate
CID 164889151
(2R,3S,4R,5S,6R)-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889162
((2R,3S)-3-acetoxy-5-(3-oxo-3-(phenylamino)propyl)tetrahydrofuran-2-yl)methyl acetate
CID 164889173
(2R,3R,4R,5S,6R)-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889198
(2R,3S,4S,5R,6S)-2-(acetoxymethyl)-6-(((2R,3R,4S,5S,6R)-4,5-diacetoxy-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3-yl)oxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889203
(2R,3S,4R,6R)-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4-diyl diacetate
CID 164889212
(2S,3S,4S,6S)-2-methyl-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4-diyl diacetate
CID 164889222

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6R)-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,6R)-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate (CID 164889217) is [(2R,3R,4R,6R)-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,6R)-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,6R)-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](CCC(=O)Nc2ccccc2)C[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,6R)-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate?
The InChIKey is DBLTVZVHZVXTMD-ANTGDGSKSA-N. The full InChI is InChI=1S/C21H27NO8/c1-13(23)27-12-19-21(29-15(3)25)18(28-14(2)24)11-17(30-19)9-10-20(26)22-16-7-5-4-6-8-16/h4-8,17-19,21H,9-12H2,1-3H3,(H,22,26)/t17-,18-,19-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,6R)-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate?
[(2R,3R,4R,6R)-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate has a molecular weight of 421.45 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6R)-3,4-diacetyloxy-6-(3-anilino-3-oxopropyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 164889217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).