1-[(5S,7R,8R,9S,10R)-3-methyl-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole

C39H36F3N3O5 — CID 166457145

IUPAC1-[(5S,7R,8R,9S,10R)-3-methyl-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole
SMILESCC1=C[C@]2(OC1)O[C@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@H](n1cc(-c3cc(F)c(F)c(F)c3)nn1)[C@H]2OCc1ccccc1
InChIInChI=1S/C39H36F3N3O5/c1-26-19-39(49-21-26)38(48-24-29-15-9-4-10-16-29)36(45-20-33(43-44-45)30-17-31(40)35(42)32(41)18-30)37(47-23-28-13-7-3-8-14-28)34(50-39)25-46-22-27-11-5-2-6-12-27/h2-20,34,36-38H,21-25H2,1H3/t34-,36+,37+,38-,39+/m1/s1
InChIKeySYUZHENOZDGAQA-DEPSEAIFSA-N
MW683.73 g/mol
LogP7.36
Rot. Bonds12

About 1-[(5S,7R,8R,9S,10R)-3-methyl-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole

1-[(5S,7R,8R,9S,10R)-3-methyl-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole (PubChem CID 166457145) has the molecular formula C39H36F3N3O5 and a molecular weight of 683.73 g/mol. Its IUPAC name is 1-[(5S,7R,8R,9S,10R)-3-methyl-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole.

Molecular Properties

Compound Name1-[(5S,7R,8R,9S,10R)-3-methyl-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole
PubChem CID166457145
Molecular FormulaC39H36F3N3O5
Molecular Weight683.73 g/mol
Exact Mass683.26
IUPAC Name1-[(5S,7R,8R,9S,10R)-3-methyl-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole
SMILESCC1=C[C@]2(OC1)O[C@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@H](n1cc(-c3cc(F)c(F)c(F)c3)nn1)[C@H]2OCc1ccccc1
InChIInChI=1S/C39H36F3N3O5/c1-26-19-39(49-21-26)38(48-24-29-15-9-4-10-16-29)36(45-20-33(43-44-45)30-17-31(40)35(42)32(41)18-30)37(47-23-28-13-7-3-8-14-28)34(50-39)25-46-22-27-11-5-2-6-12-27/h2-20,34,36-38H,21-25H2,1H3/t34-,36+,37+,38-,39+/m1/s1
InChIKeySYUZHENOZDGAQA-DEPSEAIFSA-N
XLogP7.36
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.73
LogP ≤ 57.36
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-[(5S,7R,8R,9S,10R)-3-methyl-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole?
The IUPAC name of 1-[(5S,7R,8R,9S,10R)-3-methyl-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole (CID 166457145) is 1-[(5S,7R,8R,9S,10R)-3-methyl-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole.
What is the SMILES notation for 1-[(5S,7R,8R,9S,10R)-3-methyl-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole?
The canonical SMILES for 1-[(5S,7R,8R,9S,10R)-3-methyl-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole is CC1=C[C@]2(OC1)O[C@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@H](n1cc(-c3cc(F)c(F)c(F)c3)nn1)[C@H]2OCc1ccccc1.
What is the InChIKey of 1-[(5S,7R,8R,9S,10R)-3-methyl-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole?
The InChIKey is SYUZHENOZDGAQA-DEPSEAIFSA-N. The full InChI is InChI=1S/C39H36F3N3O5/c1-26-19-39(49-21-26)38(48-24-29-15-9-4-10-16-29)36(45-20-33(43-44-45)30-17-31(40)35(42)32(41)18-30)37(47-23-28-13-7-3-8-14-28)34(50-39)25-46-22-27-11-5-2-6-12-27/h2-20,34,36-38H,21-25H2,1H3/t34-,36+,37+,38-,39+/m1/s1.
What are the key properties of 1-[(5S,7R,8R,9S,10R)-3-methyl-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole?
1-[(5S,7R,8R,9S,10R)-3-methyl-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole has a molecular weight of 683.73 g/mol, XLogP of 7.36, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7R,8R,9S,10R)-3-methyl-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole is sourced from PubChem (CID 166457145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).