1-[(2R,3R,4S,5R,6S)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-9-en-4-yl]-4-(3,4,5-trifluorophenyl)triazole

C39H36F3N3O5 — CID 166457285

IUPAC1-[(2R,3R,4S,5R,6S)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-9-en-4-yl]-4-(3,4,5-trifluorophenyl)triazole
SMILESFc1cc(-c2cn([C@H]3[C@@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@]4(CC=CCO4)[C@@H]3OCc3ccccc3)nn2)cc(F)c1F
InChIInChI=1S/C39H36F3N3O5/c40-31-20-30(21-32(41)35(31)42)33-22-45(44-43-33)36-37(47-24-28-14-6-2-7-15-28)34(26-46-23-27-12-4-1-5-13-27)50-39(18-10-11-19-49-39)38(36)48-25-29-16-8-3-9-17-29/h1-17,20-22,34,36-38H,18-19,23-26H2/t34-,36+,37+,38-,39+/m1/s1
InChIKeyNGWYRJCHMFYQBA-DEPSEAIFSA-N
MW683.73 g/mol
LogP7.36
Rot. Bonds12

About 1-[(2R,3R,4S,5R,6S)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-9-en-4-yl]-4-(3,4,5-trifluorophenyl)triazole

1-[(2R,3R,4S,5R,6S)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-9-en-4-yl]-4-(3,4,5-trifluorophenyl)triazole (PubChem CID 166457285) has the molecular formula C39H36F3N3O5 and a molecular weight of 683.73 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R,6S)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-9-en-4-yl]-4-(3,4,5-trifluorophenyl)triazole.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R,6S)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-9-en-4-yl]-4-(3,4,5-trifluorophenyl)triazole
PubChem CID166457285
Molecular FormulaC39H36F3N3O5
Molecular Weight683.73 g/mol
Exact Mass683.26
IUPAC Name1-[(2R,3R,4S,5R,6S)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-9-en-4-yl]-4-(3,4,5-trifluorophenyl)triazole
SMILESFc1cc(-c2cn([C@H]3[C@@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@]4(CC=CCO4)[C@@H]3OCc3ccccc3)nn2)cc(F)c1F
InChIInChI=1S/C39H36F3N3O5/c40-31-20-30(21-32(41)35(31)42)33-22-45(44-43-33)36-37(47-24-28-14-6-2-7-15-28)34(26-46-23-27-12-4-1-5-13-27)50-39(18-10-11-19-49-39)38(36)48-25-29-16-8-3-9-17-29/h1-17,20-22,34,36-38H,18-19,23-26H2/t34-,36+,37+,38-,39+/m1/s1
InChIKeyNGWYRJCHMFYQBA-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-[(2R,3R,4S,5R,6S)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-9-en-4-yl]-4-(3,4,5-trifluorophenyl)triazole?
The IUPAC name of 1-[(2R,3R,4S,5R,6S)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-9-en-4-yl]-4-(3,4,5-trifluorophenyl)triazole (CID 166457285) is 1-[(2R,3R,4S,5R,6S)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-9-en-4-yl]-4-(3,4,5-trifluorophenyl)triazole.
What is the SMILES notation for 1-[(2R,3R,4S,5R,6S)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-9-en-4-yl]-4-(3,4,5-trifluorophenyl)triazole?
The canonical SMILES for 1-[(2R,3R,4S,5R,6S)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-9-en-4-yl]-4-(3,4,5-trifluorophenyl)triazole is Fc1cc(-c2cn([C@H]3[C@@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@]4(CC=CCO4)[C@@H]3OCc3ccccc3)nn2)cc(F)c1F.
What is the InChIKey of 1-[(2R,3R,4S,5R,6S)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-9-en-4-yl]-4-(3,4,5-trifluorophenyl)triazole?
The InChIKey is NGWYRJCHMFYQBA-DEPSEAIFSA-N. The full InChI is InChI=1S/C39H36F3N3O5/c40-31-20-30(21-32(41)35(31)42)33-22-45(44-43-33)36-37(47-24-28-14-6-2-7-15-28)34(26-46-23-27-12-4-1-5-13-27)50-39(18-10-11-19-49-39)38(36)48-25-29-16-8-3-9-17-29/h1-17,20-22,34,36-38H,18-19,23-26H2/t34-,36+,37+,38-,39+/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R,6S)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-9-en-4-yl]-4-(3,4,5-trifluorophenyl)triazole?
1-[(2R,3R,4S,5R,6S)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-9-en-4-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-[(2R,3R,4S,5R,6S)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-9-en-4-yl]-4-(3,4,5-trifluorophenyl)triazole is sourced from PubChem (CID 166457285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).