[(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

C32H32ClF3N6O8S — CID 156654212

IUPAC[(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
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(Cl)c3)nn2)[C@H]1O
InChIInChI=1S/C32H32ClF3N6O8S/c1-15(43)48-13-25-30(49-16(2)44)28(42-11-23(38-40-42)18-8-20(34)27(36)21(35)9-18)31(46-3)32(50-25)51-26-14-47-12-24(29(26)45)41-10-22(37-39-41)17-5-4-6-19(33)7-17/h4-11,24-26,28-32,45H,12-14H2,1-3H3/t24-,25+,26+,28-,29+,30-,31+,32-/m0/s1
InChIKeyLVAVFTOCBBMCCY-UETMXSPKSA-N
MW753.16 g/mol
LogP3.78
Rot. Bonds10

About [(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

[(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 (PubChem CID 156654212) has the molecular formula C32H32ClF3N6O8S and a molecular weight of 753.16 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID156654212
Molecular FormulaC32H32ClF3N6O8S
Molecular Weight753.16 g/mol
Exact Mass752.16
IUPAC Name[(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
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(Cl)c3)nn2)[C@H]1O
InChIInChI=1S/C32H32ClF3N6O8S/c1-15(43)48-13-25-30(49-16(2)44)28(42-11-23(38-40-42)18-8-20(34)27(36)21(35)9-18)31(46-3)32(50-25)51-26-14-47-12-24(29(26)45)41-10-22(37-39-41)17-5-4-6-19(33)7-17/h4-11,24-26,28-32,45H,12-14H2,1-3H3/t24-,25+,26+,28-,29+,30-,31+,32-/m0/s1
InChIKeyLVAVFTOCBBMCCY-UETMXSPKSA-N
XLogP3.78
TPSA161.94 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.16
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(Cl)c3)nn2)[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is LVAVFTOCBBMCCY-UETMXSPKSA-N. The full InChI is InChI=1S/C32H32ClF3N6O8S/c1-15(43)48-13-25-30(49-16(2)44)28(42-11-23(38-40-42)18-8-20(34)27(36)21(35)9-18)31(46-3)32(50-25)51-26-14-47-12-24(29(26)45)41-10-22(37-39-41)17-5-4-6-19(33)7-17/h4-11,24-26,28-32,45H,12-14H2,1-3H3/t24-,25+,26+,28-,29+,30-,31+,32-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 753.16 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 156654212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).