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

C21H25NO11 — CID 118890995

IUPAC[(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC(C)=O)C(NC(=O)c2cccc(O)c2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25NO11/c1-10(23)29-9-16-18(30-11(2)24)19(31-12(3)25)17(21(33-16)32-13(4)26)22-20(28)14-6-5-7-15(27)8-14/h5-8,16-19,21,27H,9H2,1-4H3,(H,22,28)/t16?,17?,18-,19+,21+/m0/s1
InChIKeyYJBLFSMIZJJNRB-MFCDAZRJSA-N
MW467.43 g/mol
LogP0.21
Rot. Bonds7

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

[(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate (PubChem CID 118890995) has the molecular formula C21H25NO11 and a molecular weight of 467.43 g/mol. Its IUPAC name is [(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate
PubChem CID118890995
Molecular FormulaC21H25NO11
Molecular Weight467.43 g/mol
Exact Mass467.14
IUPAC Name[(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC(C)=O)C(NC(=O)c2cccc(O)c2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25NO11/c1-10(23)29-9-16-18(30-11(2)24)19(31-12(3)25)17(21(33-16)32-13(4)26)22-20(28)14-6-5-7-15(27)8-14/h5-8,16-19,21,27H,9H2,1-4H3,(H,22,28)/t16?,17?,18-,19+,21+/m0/s1
InChIKeyYJBLFSMIZJJNRB-MFCDAZRJSA-N
XLogP0.21
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.43
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate
CID 124893002
[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate
CID 46929603
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 129421492
[3,4,6-triacetyloxy-5-[(4-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 5082995
[(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate
CID 124528026
[(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate
CID 140874692
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928508
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 4286515
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate (CID 118890995) is [(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OC(C)=O)C(NC(=O)c2cccc(O)c2)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is YJBLFSMIZJJNRB-MFCDAZRJSA-N. The full InChI is InChI=1S/C21H25NO11/c1-10(23)29-9-16-18(30-11(2)24)19(31-12(3)25)17(21(33-16)32-13(4)26)22-20(28)14-6-5-7-15(27)8-14/h5-8,16-19,21,27H,9H2,1-4H3,(H,22,28)/t16?,17?,18-,19+,21+/m0/s1.
What are the key properties of [(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate?
[(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 467.43 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 118890995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).