(2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol

C22H25N3O3 — CID 50911075

IUPAC(2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol
SMILESCOc1ccc([C@H]2C[C@H](O)C[C@@H](CCn3cc(-c4ccccc4)nn3)O2)cc1
InChIInChI=1S/C22H25N3O3/c1-27-19-9-7-17(8-10-19)22-14-18(26)13-20(28-22)11-12-25-15-21(23-24-25)16-5-3-2-4-6-16/h2-10,15,18,20,22,26H,11-14H2,1H3/t18-,20-,22-/m1/s1
InChIKeyJYHDNDXFIQYMDQ-SYYKKAFVSA-N
MW379.46 g/mol
LogP3.62
Rot. Bonds6

About (2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol

(2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol (PubChem CID 50911075) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol.

Molecular Properties

Compound Name(2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol
PubChem CID50911075
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol
SMILESCOc1ccc([C@H]2C[C@H](O)C[C@@H](CCn3cc(-c4ccccc4)nn3)O2)cc1
InChIInChI=1S/C22H25N3O3/c1-27-19-9-7-17(8-10-19)22-14-18(26)13-20(28-22)11-12-25-15-21(23-24-25)16-5-3-2-4-6-16/h2-10,15,18,20,22,26H,11-14H2,1H3/t18-,20-,22-/m1/s1
InChIKeyJYHDNDXFIQYMDQ-SYYKKAFVSA-N
XLogP3.62
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol?
The IUPAC name of (2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol (CID 50911075) is (2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol.
What is the SMILES notation for (2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol?
The canonical SMILES for (2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol is COc1ccc([C@H]2C[C@H](O)C[C@@H](CCn3cc(-c4ccccc4)nn3)O2)cc1.
What is the InChIKey of (2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol?
The InChIKey is JYHDNDXFIQYMDQ-SYYKKAFVSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-27-19-9-7-17(8-10-19)22-14-18(26)13-20(28-22)11-12-25-15-21(23-24-25)16-5-3-2-4-6-16/h2-10,15,18,20,22,26H,11-14H2,1H3/t18-,20-,22-/m1/s1.
What are the key properties of (2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol?
(2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol has a molecular weight of 379.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol is sourced from PubChem (CID 50911075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).