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

C22H27NO10 — CID 3123266

IUPAC[3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(NC(=O)Cc2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H27NO10/c1-12(24)29-11-17-20(30-13(2)25)21(31-14(3)26)19(22(33-17)32-15(4)27)23-18(28)10-16-8-6-5-7-9-16/h5-9,17,19-22H,10-11H2,1-4H3,(H,23,28)
InChIKeyAKVNMGYKMZDLSO-UHFFFAOYSA-N
MW465.46 g/mol
LogP0.43
Rot. Bonds8

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

[3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 3123266) has the molecular formula C22H27NO10 and a molecular weight of 465.46 g/mol. Its IUPAC name is [3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID3123266
Molecular FormulaC22H27NO10
Molecular Weight465.46 g/mol
Exact Mass465.16
IUPAC Name[3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(NC(=O)Cc2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H27NO10/c1-12(24)29-11-17-20(30-13(2)25)21(31-14(3)26)19(22(33-17)32-15(4)27)23-18(28)10-16-8-6-5-7-9-16/h5-9,17,19-22H,10-11H2,1-4H3,(H,23,28)
InChIKeyAKVNMGYKMZDLSO-UHFFFAOYSA-N
XLogP0.43
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate (CID 3123266) is [3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(NC(=O)Cc2ccccc2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is AKVNMGYKMZDLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO10/c1-12(24)29-11-17-20(30-13(2)25)21(31-14(3)26)19(22(33-17)32-15(4)27)23-18(28)10-16-8-6-5-7-9-16/h5-9,17,19-22H,10-11H2,1-4H3,(H,23,28).
What are the key properties of [3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate?
[3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 465.46 g/mol, XLogP of 0.43, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 3123266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).