methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate

C20H22F3NO10 — CID 135324467

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H22F3NO10/c1-8(25)30-14-15(31-9(2)26)17(32-10(3)27)19(34-16(14)18(28)29-4)33-13-6-5-11(7-12(13)24)20(21,22)23/h5-7,14-17,19H,24H2,1-4H3/t14-,15-,16-,17+,19+/m0/s1
InChIKeyXNJHHXOMKNYINZ-YTGMWSOZSA-N
MW493.39 g/mol
LogP1.36
Rot. Bonds6

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate (PubChem CID 135324467) has the molecular formula C20H22F3NO10 and a molecular weight of 493.39 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
PubChem CID135324467
Molecular FormulaC20H22F3NO10
Molecular Weight493.39 g/mol
Exact Mass493.12
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H22F3NO10/c1-8(25)30-14-15(31-9(2)26)17(32-10(3)27)19(34-16(14)18(28)29-4)33-13-6-5-11(7-12(13)24)20(21,22)23/h5-7,14-17,19H,24H2,1-4H3/t14-,15-,16-,17+,19+/m0/s1
InChIKeyXNJHHXOMKNYINZ-YTGMWSOZSA-N
XLogP1.36
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate (CID 135324467) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The InChIKey is XNJHHXOMKNYINZ-YTGMWSOZSA-N. The full InChI is InChI=1S/C20H22F3NO10/c1-8(25)30-14-15(31-9(2)26)17(32-10(3)27)19(34-16(14)18(28)29-4)33-13-6-5-11(7-12(13)24)20(21,22)23/h5-7,14-17,19H,24H2,1-4H3/t14-,15-,16-,17+,19+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate has a molecular weight of 493.39 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 135324467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).