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

C23H27NO12 — CID 4286515

IUPAC[3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(NC(=O)c2ccccc2OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H27NO12/c1-11(25)31-10-18-20(33-13(3)27)21(34-14(4)28)19(23(36-18)35-15(5)29)24-22(30)16-8-6-7-9-17(16)32-12(2)26/h6-9,18-21,23H,10H2,1-5H3,(H,24,30)
InChIKeyFHTXEOLZATZGFB-UHFFFAOYSA-N
MW509.46 g/mol
LogP0.42
Rot. Bonds8

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

[3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate (PubChem CID 4286515) has the molecular formula C23H27NO12 and a molecular weight of 509.46 g/mol. Its IUPAC name is [3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate
PubChem CID4286515
Molecular FormulaC23H27NO12
Molecular Weight509.46 g/mol
Exact Mass509.15
IUPAC Name[3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(NC(=O)c2ccccc2OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H27NO12/c1-11(25)31-10-18-20(33-13(3)27)21(34-14(4)28)19(23(36-18)35-15(5)29)24-22(30)16-8-6-7-9-17(16)32-12(2)26/h6-9,18-21,23H,10H2,1-5H3,(H,24,30)
InChIKeyFHTXEOLZATZGFB-UHFFFAOYSA-N
XLogP0.42
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928508
[(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate
CID 140874692
[(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 51730242
[(2S,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928509
[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate
CID 102318736
[3,4,6-triacetyloxy-5-[(4-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 5082995
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 129421492
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124746228
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 129408752
[(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 [3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate (CID 4286515) is [3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(NC(=O)c2ccccc2OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is FHTXEOLZATZGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO12/c1-11(25)31-10-18-20(33-13(3)27)21(34-14(4)28)19(23(36-18)35-15(5)29)24-22(30)16-8-6-7-9-17(16)32-12(2)26/h6-9,18-21,23H,10H2,1-5H3,(H,24,30).
What are the key properties of [3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate?
[3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 509.46 g/mol, XLogP of 0.42, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 4286515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).