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

C17H25NO11 — CID 127036956

IUPAC[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(3-hydroxypropylcarbamoyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](C(=O)NCCCO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H25NO11/c1-8(20)25-12-13(26-9(2)21)15(27-10(3)22)17(28-11(4)23)29-14(12)16(24)18-6-5-7-19/h12-15,17,19H,5-7H2,1-4H3,(H,18,24)/t12-,13-,14-,15+,17+/m0/s1
InChIKeyXURJPSAZVHLJDB-NBFUAULTSA-N
MW419.38 g/mol
LogP-1.43
Rot. Bonds8

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

[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(3-hydroxypropylcarbamoyl)oxan-4-yl] acetate (PubChem CID 127036956) has the molecular formula C17H25NO11 and a molecular weight of 419.38 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(3-hydroxypropylcarbamoyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(3-hydroxypropylcarbamoyl)oxan-4-yl] acetate
PubChem CID127036956
Molecular FormulaC17H25NO11
Molecular Weight419.38 g/mol
Exact Mass419.14
IUPAC Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(3-hydroxypropylcarbamoyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](C(=O)NCCCO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H25NO11/c1-8(20)25-12-13(26-9(2)21)15(27-10(3)22)17(28-11(4)23)29-14(12)16(24)18-6-5-7-19/h12-15,17,19H,5-7H2,1-4H3,(H,18,24)/t12-,13-,14-,15+,17+/m0/s1
InChIKeyXURJPSAZVHLJDB-NBFUAULTSA-N
XLogP-1.43
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(3-hydroxypropylcarbamoyl)oxan-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(3-hydroxypropylcarbamoyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(3-hydroxypropylcarbamoyl)oxan-4-yl] acetate (CID 127036956) is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(3-hydroxypropylcarbamoyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(3-hydroxypropylcarbamoyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(3-hydroxypropylcarbamoyl)oxan-4-yl] acetate is CC(=O)O[C@@H]1O[C@H](C(=O)NCCCO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(3-hydroxypropylcarbamoyl)oxan-4-yl] acetate?
The InChIKey is XURJPSAZVHLJDB-NBFUAULTSA-N. The full InChI is InChI=1S/C17H25NO11/c1-8(20)25-12-13(26-9(2)21)15(27-10(3)22)17(28-11(4)23)29-14(12)16(24)18-6-5-7-19/h12-15,17,19H,5-7H2,1-4H3,(H,18,24)/t12-,13-,14-,15+,17+/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(3-hydroxypropylcarbamoyl)oxan-4-yl] acetate?
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(3-hydroxypropylcarbamoyl)oxan-4-yl] acetate has a molecular weight of 419.38 g/mol, XLogP of -1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(3-hydroxypropylcarbamoyl)oxan-4-yl] acetate is sourced from PubChem (CID 127036956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).