[2-acetyloxy-5-[(3R,4R,5S)-4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-4-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

C31H30F6N8O8S — CID 162471245

IUPAC[2-acetyloxy-5-[(3R,4R,5S)-4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-4-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCOC1(n2cc(-c3cc(F)c(F)c(F)c3)nn2)CC(COC(C)=O)(OC(C)=O)OCC1S[C@@H]1COC[C@H](n2cc(-c3cnc(C(F)(F)F)nc3)nn2)[C@H]1O
InChIInChI=1S/C31H30F6N8O8S/c1-15(46)51-14-29(53-16(2)47)13-30(49-3,45-9-22(41-43-45)17-4-19(32)26(34)20(33)5-17)25(12-52-29)54-24-11-50-10-23(27(24)48)44-8-21(40-42-44)18-6-38-28(39-7-18)31(35,36)37/h4-9,23-25,27,48H,10-14H2,1-3H3/t23-,24+,25?,27+,29?,30?/m0/s1
InChIKeyYTIFFGFVWXSRPN-AJPUWANQSA-N
MW788.68 g/mol
LogP3.07
Rot. Bonds10

About [2-acetyloxy-5-[(3R,4R,5S)-4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-4-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

[2-acetyloxy-5-[(3R,4R,5S)-4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-4-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 162471245) has the molecular formula C31H30F6N8O8S and a molecular weight of 788.68 g/mol. Its IUPAC name is [2-acetyloxy-5-[(3R,4R,5S)-4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-4-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[2-acetyloxy-5-[(3R,4R,5S)-4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-4-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID162471245
Molecular FormulaC31H30F6N8O8S
Molecular Weight788.68 g/mol
Exact Mass788.18
IUPAC Name[2-acetyloxy-5-[(3R,4R,5S)-4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-4-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCOC1(n2cc(-c3cc(F)c(F)c(F)c3)nn2)CC(COC(C)=O)(OC(C)=O)OCC1S[C@@H]1COC[C@H](n2cc(-c3cnc(C(F)(F)F)nc3)nn2)[C@H]1O
InChIInChI=1S/C31H30F6N8O8S/c1-15(46)51-14-29(53-16(2)47)13-30(49-3,45-9-22(41-43-45)17-4-19(32)26(34)20(33)5-17)25(12-52-29)54-24-11-50-10-23(27(24)48)44-8-21(40-42-44)18-6-38-28(39-7-18)31(35,36)37/h4-9,23-25,27,48H,10-14H2,1-3H3/t23-,24+,25?,27+,29?,30?/m0/s1
InChIKeyYTIFFGFVWXSRPN-AJPUWANQSA-N
XLogP3.07
TPSA187.72 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.68
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [2-acetyloxy-5-[(3R,4R,5S)-4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-4-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 159959639
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797796
methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate
CID 162393001
[3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 166803593
[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 156654215
[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-[4-(3-chlorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 156654212
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyridin-2-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797775
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797760
2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 172769116
methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate
CID 162392997
methyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate
CID 166457459
[(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 138516424

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-5-[(3R,4R,5S)-4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-4-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [2-acetyloxy-5-[(3R,4R,5S)-4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-4-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 162471245) is [2-acetyloxy-5-[(3R,4R,5S)-4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-4-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [2-acetyloxy-5-[(3R,4R,5S)-4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-4-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [2-acetyloxy-5-[(3R,4R,5S)-4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-4-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is COC1(n2cc(-c3cc(F)c(F)c(F)c3)nn2)CC(COC(C)=O)(OC(C)=O)OCC1S[C@@H]1COC[C@H](n2cc(-c3cnc(C(F)(F)F)nc3)nn2)[C@H]1O.
What is the InChIKey of [2-acetyloxy-5-[(3R,4R,5S)-4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-4-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is YTIFFGFVWXSRPN-AJPUWANQSA-N. The full InChI is InChI=1S/C31H30F6N8O8S/c1-15(46)51-14-29(53-16(2)47)13-30(49-3,45-9-22(41-43-45)17-4-19(32)26(34)20(33)5-17)25(12-52-29)54-24-11-50-10-23(27(24)48)44-8-21(40-42-44)18-6-38-28(39-7-18)31(35,36)37/h4-9,23-25,27,48H,10-14H2,1-3H3/t23-,24+,25?,27+,29?,30?/m0/s1.
What are the key properties of [2-acetyloxy-5-[(3R,4R,5S)-4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-4-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
[2-acetyloxy-5-[(3R,4R,5S)-4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-4-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 788.68 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-5-[(3R,4R,5S)-4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-4-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 162471245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).