1-[(2S,3R,4S,5R,6R)-2-ethenyl-2-(2-methylprop-2-enoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole

C41H40F3N3O5 — CID 166457334

IUPAC1-[(2S,3R,4S,5R,6R)-2-ethenyl-2-(2-methylprop-2-enoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole
SMILESC=C[C@]1(OCC(=C)C)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H40F3N3O5/c1-4-41(51-23-28(2)3)40(50-26-31-18-12-7-13-19-31)38(47-22-35(45-46-47)32-20-33(42)37(44)34(43)21-32)39(49-25-30-16-10-6-11-17-30)36(52-41)27-48-24-29-14-8-5-9-15-29/h4-22,36,38-40H,1-2,23-27H2,3H3/t36-,38+,39+,40-,41+/m1/s1
InChIKeyHUQHALHDKUHYML-XBELVZINSA-N
MW711.78 g/mol
LogP8.16
Rot. Bonds16

About 1-[(2S,3R,4S,5R,6R)-2-ethenyl-2-(2-methylprop-2-enoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole

1-[(2S,3R,4S,5R,6R)-2-ethenyl-2-(2-methylprop-2-enoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole (PubChem CID 166457334) has the molecular formula C41H40F3N3O5 and a molecular weight of 711.78 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R,6R)-2-ethenyl-2-(2-methylprop-2-enoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R,6R)-2-ethenyl-2-(2-methylprop-2-enoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole
PubChem CID166457334
Molecular FormulaC41H40F3N3O5
Molecular Weight711.78 g/mol
Exact Mass711.29
IUPAC Name1-[(2S,3R,4S,5R,6R)-2-ethenyl-2-(2-methylprop-2-enoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole
SMILESC=C[C@]1(OCC(=C)C)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H40F3N3O5/c1-4-41(51-23-28(2)3)40(50-26-31-18-12-7-13-19-31)38(47-22-35(45-46-47)32-20-33(42)37(44)34(43)21-32)39(49-25-30-16-10-6-11-17-30)36(52-41)27-48-24-29-14-8-5-9-15-29/h4-22,36,38-40H,1-2,23-27H2,3H3/t36-,38+,39+,40-,41+/m1/s1
InChIKeyHUQHALHDKUHYML-XBELVZINSA-N
XLogP8.16
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.78
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R,6R)-2-ethenyl-2-(2-methylprop-2-enoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole?
The IUPAC name of 1-[(2S,3R,4S,5R,6R)-2-ethenyl-2-(2-methylprop-2-enoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole (CID 166457334) is 1-[(2S,3R,4S,5R,6R)-2-ethenyl-2-(2-methylprop-2-enoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole.
What is the SMILES notation for 1-[(2S,3R,4S,5R,6R)-2-ethenyl-2-(2-methylprop-2-enoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole?
The canonical SMILES for 1-[(2S,3R,4S,5R,6R)-2-ethenyl-2-(2-methylprop-2-enoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole is C=C[C@]1(OCC(=C)C)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OCc1ccccc1.
What is the InChIKey of 1-[(2S,3R,4S,5R,6R)-2-ethenyl-2-(2-methylprop-2-enoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole?
The InChIKey is HUQHALHDKUHYML-XBELVZINSA-N. The full InChI is InChI=1S/C41H40F3N3O5/c1-4-41(51-23-28(2)3)40(50-26-31-18-12-7-13-19-31)38(47-22-35(45-46-47)32-20-33(42)37(44)34(43)21-32)39(49-25-30-16-10-6-11-17-30)36(52-41)27-48-24-29-14-8-5-9-15-29/h4-22,36,38-40H,1-2,23-27H2,3H3/t36-,38+,39+,40-,41+/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5R,6R)-2-ethenyl-2-(2-methylprop-2-enoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole?
1-[(2S,3R,4S,5R,6R)-2-ethenyl-2-(2-methylprop-2-enoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole has a molecular weight of 711.78 g/mol, XLogP of 8.16, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R,6R)-2-ethenyl-2-(2-methylprop-2-enoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole is sourced from PubChem (CID 166457334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).