methyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate

C22H24F3N3O6 — CID 164519025

IUPACmethyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate
SMILESC=CC[C@H]1O[C@H](CC(=O)OC)[C@H](OC(C)=O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC
InChIInChI=1S/C22H24F3N3O6/c1-5-6-16-21(32-4)20(22(33-11(2)29)17(34-16)9-18(30)31-3)28-10-15(26-27-28)12-7-13(23)19(25)14(24)8-12/h5,7-8,10,16-17,20-22H,1,6,9H2,2-4H3/t16-,17-,20-,21+,22+/m1/s1
InChIKeyQOWIYMUPRTUXET-SRBMLKMVSA-N
MW483.44 g/mol
LogP2.76
Rot. Bonds8

About methyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate

methyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate (PubChem CID 164519025) has the molecular formula C22H24F3N3O6 and a molecular weight of 483.44 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate
PubChem CID164519025
Molecular FormulaC22H24F3N3O6
Molecular Weight483.44 g/mol
Exact Mass483.16
IUPAC Namemethyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate
SMILESC=CC[C@H]1O[C@H](CC(=O)OC)[C@H](OC(C)=O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC
InChIInChI=1S/C22H24F3N3O6/c1-5-6-16-21(32-4)20(22(33-11(2)29)17(34-16)9-18(30)31-3)28-10-15(26-27-28)12-7-13(23)19(25)14(24)8-12/h5,7-8,10,16-17,20-22H,1,6,9H2,2-4H3/t16-,17-,20-,21+,22+/m1/s1
InChIKeyQOWIYMUPRTUXET-SRBMLKMVSA-N
XLogP2.76
TPSA101.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate (CID 164519025) is methyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate is C=CC[C@H]1O[C@H](CC(=O)OC)[C@H](OC(C)=O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC.
What is the InChIKey of methyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate?
The InChIKey is QOWIYMUPRTUXET-SRBMLKMVSA-N. The full InChI is InChI=1S/C22H24F3N3O6/c1-5-6-16-21(32-4)20(22(33-11(2)29)17(34-16)9-18(30)31-3)28-10-15(26-27-28)12-7-13(23)19(25)14(24)8-12/h5,7-8,10,16-17,20-22H,1,6,9H2,2-4H3/t16-,17-,20-,21+,22+/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate?
methyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate has a molecular weight of 483.44 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate is sourced from PubChem (CID 164519025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).