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

C38H34F3N3O5 — CID 166457266

IUPAC1-[(5S,7R,8R,9S,10R)-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole
SMILESFc1cc(-c2cn([C@H]3[C@@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@]4(C=CCO4)[C@@H]3OCc3ccccc3)nn2)cc(F)c1F
InChIInChI=1S/C38H34F3N3O5/c39-30-19-29(20-31(40)34(30)41)32-21-44(43-42-32)35-36(46-23-27-13-6-2-7-14-27)33(25-45-22-26-11-4-1-5-12-26)49-38(17-10-18-48-38)37(35)47-24-28-15-8-3-9-16-28/h1-17,19-21,33,35-37H,18,22-25H2/t33-,35+,36+,37-,38+/m1/s1
InChIKeyZVSQNRQDZFKZTP-KGJARIPRSA-N
MW669.70 g/mol
LogP6.97
Rot. Bonds12

About 1-[(5S,7R,8R,9S,10R)-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)-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole (PubChem CID 166457266) has the molecular formula C38H34F3N3O5 and a molecular weight of 669.70 g/mol. Its IUPAC name is 1-[(5S,7R,8R,9S,10R)-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)-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole
PubChem CID166457266
Molecular FormulaC38H34F3N3O5
Molecular Weight669.70 g/mol
Exact Mass669.25
IUPAC Name1-[(5S,7R,8R,9S,10R)-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole
SMILESFc1cc(-c2cn([C@H]3[C@@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@]4(C=CCO4)[C@@H]3OCc3ccccc3)nn2)cc(F)c1F
InChIInChI=1S/C38H34F3N3O5/c39-30-19-29(20-31(40)34(30)41)32-21-44(43-42-32)35-36(46-23-27-13-6-2-7-14-27)33(25-45-22-26-11-4-1-5-12-26)49-38(17-10-18-48-38)37(35)47-24-28-15-8-3-9-16-28/h1-17,19-21,33,35-37H,18,22-25H2/t33-,35+,36+,37-,38+/m1/s1
InChIKeyZVSQNRQDZFKZTP-KGJARIPRSA-N
XLogP6.97
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.70
LogP ≤ 56.97
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)-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)-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole (CID 166457266) is 1-[(5S,7R,8R,9S,10R)-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)-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)-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole is Fc1cc(-c2cn([C@H]3[C@@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@]4(C=CCO4)[C@@H]3OCc3ccccc3)nn2)cc(F)c1F.
What is the InChIKey of 1-[(5S,7R,8R,9S,10R)-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 ZVSQNRQDZFKZTP-KGJARIPRSA-N. The full InChI is InChI=1S/C38H34F3N3O5/c39-30-19-29(20-31(40)34(30)41)32-21-44(43-42-32)35-36(46-23-27-13-6-2-7-14-27)33(25-45-22-26-11-4-1-5-12-26)49-38(17-10-18-48-38)37(35)47-24-28-15-8-3-9-16-28/h1-17,19-21,33,35-37H,18,22-25H2/t33-,35+,36+,37-,38+/m1/s1.
What are the key properties of 1-[(5S,7R,8R,9S,10R)-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)-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 669.70 g/mol, XLogP of 6.97, 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)-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 166457266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).