ethyl (2S,4S,5S,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)-3,3-difluorooxane-2-carboxylate

C17H22F2O11 — CID 102072404

IUPACethyl (2S,4S,5S,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)-3,3-difluorooxane-2-carboxylate
SMILESCCOC(=O)[C@@]1(OC(C)=O)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1(F)F
InChIInChI=1S/C17H22F2O11/c1-6-25-15(24)17(29-11(5)23)16(18,19)14(28-10(4)22)13(27-9(3)21)12(30-17)7-26-8(2)20/h12-14H,6-7H2,1-5H3/t12-,13-,14-,17+/m0/s1
InChIKeyLXLDITVVGLGIEC-AYMQEEERSA-N
MW440.35 g/mol
LogP0.27
Rot. Bonds7

About ethyl (2S,4S,5S,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)-3,3-difluorooxane-2-carboxylate

ethyl (2S,4S,5S,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)-3,3-difluorooxane-2-carboxylate (PubChem CID 102072404) has the molecular formula C17H22F2O11 and a molecular weight of 440.35 g/mol. Its IUPAC name is ethyl (2S,4S,5S,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)-3,3-difluorooxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S,5S,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)-3,3-difluorooxane-2-carboxylate
PubChem CID102072404
Molecular FormulaC17H22F2O11
Molecular Weight440.35 g/mol
Exact Mass440.11
IUPAC Nameethyl (2S,4S,5S,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)-3,3-difluorooxane-2-carboxylate
SMILESCCOC(=O)[C@@]1(OC(C)=O)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1(F)F
InChIInChI=1S/C17H22F2O11/c1-6-25-15(24)17(29-11(5)23)16(18,19)14(28-10(4)22)13(27-9(3)21)12(30-17)7-26-8(2)20/h12-14H,6-7H2,1-5H3/t12-,13-,14-,17+/m0/s1
InChIKeyLXLDITVVGLGIEC-AYMQEEERSA-N
XLogP0.27
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.35
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (2S,4S,5S,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)-3,3-difluorooxane-2-carboxylate 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 ethyl (2S,4S,5S,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)-3,3-difluorooxane-2-carboxylate?
The IUPAC name of ethyl (2S,4S,5S,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)-3,3-difluorooxane-2-carboxylate (CID 102072404) is ethyl (2S,4S,5S,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)-3,3-difluorooxane-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S,5S,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)-3,3-difluorooxane-2-carboxylate?
The canonical SMILES for ethyl (2S,4S,5S,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)-3,3-difluorooxane-2-carboxylate is CCOC(=O)[C@@]1(OC(C)=O)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1(F)F.
What is the InChIKey of ethyl (2S,4S,5S,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)-3,3-difluorooxane-2-carboxylate?
The InChIKey is LXLDITVVGLGIEC-AYMQEEERSA-N. The full InChI is InChI=1S/C17H22F2O11/c1-6-25-15(24)17(29-11(5)23)16(18,19)14(28-10(4)22)13(27-9(3)21)12(30-17)7-26-8(2)20/h12-14H,6-7H2,1-5H3/t12-,13-,14-,17+/m0/s1.
What are the key properties of ethyl (2S,4S,5S,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)-3,3-difluorooxane-2-carboxylate?
ethyl (2S,4S,5S,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)-3,3-difluorooxane-2-carboxylate has a molecular weight of 440.35 g/mol, XLogP of 0.27, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S,5S,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)-3,3-difluorooxane-2-carboxylate is sourced from PubChem (CID 102072404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).