(3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol

C35H32F3N3O5 — CID 166457278

IUPAC(3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol
SMILESOC1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H32F3N3O5/c36-27-16-26(17-28(37)31(27)38)29-18-41(40-39-29)32-33(44-20-24-12-6-2-7-13-24)30(22-43-19-23-10-4-1-5-11-23)46-35(42)34(32)45-21-25-14-8-3-9-15-25/h1-18,30,32-35,42H,19-22H2/t30-,32+,33+,34-,35?/m1/s1
InChIKeyDKDWVHUUGLYWHS-HNGBTHLLSA-N
MW631.65 g/mol
LogP6.01
Rot. Bonds12

About (3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol

(3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol (PubChem CID 166457278) has the molecular formula C35H32F3N3O5 and a molecular weight of 631.65 g/mol. Its IUPAC name is (3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol
PubChem CID166457278
Molecular FormulaC35H32F3N3O5
Molecular Weight631.65 g/mol
Exact Mass631.23
IUPAC Name(3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol
SMILESOC1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H32F3N3O5/c36-27-16-26(17-28(37)31(27)38)29-18-41(40-39-29)32-33(44-20-24-12-6-2-7-13-24)30(22-43-19-23-10-4-1-5-11-23)46-35(42)34(32)45-21-25-14-8-3-9-15-25/h1-18,30,32-35,42H,19-22H2/t30-,32+,33+,34-,35?/m1/s1
InChIKeyDKDWVHUUGLYWHS-HNGBTHLLSA-N
XLogP6.01
TPSA87.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.65
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol?
The IUPAC name of (3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol (CID 166457278) is (3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol.
What is the SMILES notation for (3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol?
The canonical SMILES for (3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol is OC1O[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 (3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol?
The InChIKey is DKDWVHUUGLYWHS-HNGBTHLLSA-N. The full InChI is InChI=1S/C35H32F3N3O5/c36-27-16-26(17-28(37)31(27)38)29-18-41(40-39-29)32-33(44-20-24-12-6-2-7-13-24)30(22-43-19-23-10-4-1-5-11-23)46-35(42)34(32)45-21-25-14-8-3-9-15-25/h1-18,30,32-35,42H,19-22H2/t30-,32+,33+,34-,35?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol?
(3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol has a molecular weight of 631.65 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol is sourced from PubChem (CID 166457278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).