acetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate

C20H23NO10 — CID 23253965

IUPACacetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate
SMILESCC(=O)OC(=O)c1ccc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C20H23NO10/c1-10(22)28-16-9-27-19(18(30-12(3)24)17(16)29-11(2)23)21-15-7-5-14(6-8-15)20(26)31-13(4)25/h5-8,16-19,21H,9H2,1-4H3/t16-,17-,18-,19+/m1/s1
InChIKeyDLOSINFLCLAHKV-MKXGPGLRSA-N
MW437.40 g/mol
LogP0.95
Rot. Bonds6

About acetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate

acetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate (PubChem CID 23253965) has the molecular formula C20H23NO10 and a molecular weight of 437.40 g/mol. Its IUPAC name is acetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate.

Molecular Properties

Compound Nameacetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate
PubChem CID23253965
Molecular FormulaC20H23NO10
Molecular Weight437.40 g/mol
Exact Mass437.13
IUPAC Nameacetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate
SMILESCC(=O)OC(=O)c1ccc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C20H23NO10/c1-10(22)28-16-9-27-19(18(30-12(3)24)17(16)29-11(2)23)21-15-7-5-14(6-8-15)20(26)31-13(4)25/h5-8,16-19,21H,9H2,1-4H3/t16-,17-,18-,19+/m1/s1
InChIKeyDLOSINFLCLAHKV-MKXGPGLRSA-N
XLogP0.95
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate?
The IUPAC name of acetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate (CID 23253965) is acetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate.
What is the SMILES notation for acetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate?
The canonical SMILES for acetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate is CC(=O)OC(=O)c1ccc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of acetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate?
The InChIKey is DLOSINFLCLAHKV-MKXGPGLRSA-N. The full InChI is InChI=1S/C20H23NO10/c1-10(22)28-16-9-27-19(18(30-12(3)24)17(16)29-11(2)23)21-15-7-5-14(6-8-15)20(26)31-13(4)25/h5-8,16-19,21H,9H2,1-4H3/t16-,17-,18-,19+/m1/s1.
What are the key properties of acetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate?
acetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate has a molecular weight of 437.40 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate is sourced from PubChem (CID 23253965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).