[(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

C21H22F3N3O7 — CID 158212195

IUPAC[(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC(C)=O)C(C)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C21H22F3N3O7/c1-9-19(27-7-16(25-26-27)13-5-14(22)18(24)15(23)6-13)20(32-11(3)29)17(8-31-10(2)28)34-21(9)33-12(4)30/h5-7,9,17,19-21H,8H2,1-4H3/t9?,17?,19-,20+,21-/m1/s1
InChIKeyGCFFGGPQOXPVSF-HQJUKCBESA-N
MW485.42 g/mol
LogP2.32
Rot. Bonds6

About [(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

[(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 158212195) has the molecular formula C21H22F3N3O7 and a molecular weight of 485.42 g/mol. Its IUPAC name is [(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID158212195
Molecular FormulaC21H22F3N3O7
Molecular Weight485.42 g/mol
Exact Mass485.14
IUPAC Name[(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC(C)=O)C(C)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C21H22F3N3O7/c1-9-19(27-7-16(25-26-27)13-5-14(22)18(24)15(23)6-13)20(32-11(3)29)17(8-31-10(2)28)34-21(9)33-12(4)30/h5-7,9,17,19-21H,8H2,1-4H3/t9?,17?,19-,20+,21-/m1/s1
InChIKeyGCFFGGPQOXPVSF-HQJUKCBESA-N
XLogP2.32
TPSA118.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,6S)-3,5-diacetyloxy-6-chloro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 140821008
[(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
[(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 167603645
ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate
CID 166803606
[(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 147172011
[(3R,4S,6R)-3,5-diacetyloxy-6-(3,3-difluorocyclohexyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 122468066
2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid
CID 172802931
[(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate
CID 158472746
[(3R,6R)-3,5-diacetyloxy-6-[(2-nitro-4-pyridinyl)sulfanyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 145128996
[(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 142471598
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 139581468
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 156636667

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 158212195) is [(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OC(C)=O)C(C)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is GCFFGGPQOXPVSF-HQJUKCBESA-N. The full InChI is InChI=1S/C21H22F3N3O7/c1-9-19(27-7-16(25-26-27)13-5-14(22)18(24)15(23)6-13)20(32-11(3)29)17(8-31-10(2)28)34-21(9)33-12(4)30/h5-7,9,17,19-21H,8H2,1-4H3/t9?,17?,19-,20+,21-/m1/s1.
What are the key properties of [(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
[(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 485.42 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 158212195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).