(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one

C19H25N3O3 — CID 50911069

IUPAC(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one
SMILESCOc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(C(C)C)nn3)O2)cc1
InChIInChI=1S/C19H25N3O3/c1-13(2)18-12-22(21-20-18)9-8-17-10-15(23)11-19(25-17)14-4-6-16(24-3)7-5-14/h4-7,12-13,17,19H,8-11H2,1-3H3/t17-,19-/m1/s1
InChIKeyYWJYWZFAPGXOAD-IEBWSBKVSA-N
MW343.43 g/mol
LogP3.29
Rot. Bonds6

About (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one

(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one (PubChem CID 50911069) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one.

Molecular Properties

Compound Name(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one
PubChem CID50911069
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one
SMILESCOc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(C(C)C)nn3)O2)cc1
InChIInChI=1S/C19H25N3O3/c1-13(2)18-12-22(21-20-18)9-8-17-10-15(23)11-19(25-17)14-4-6-16(24-3)7-5-14/h4-7,12-13,17,19H,8-11H2,1-3H3/t17-,19-/m1/s1
InChIKeyYWJYWZFAPGXOAD-IEBWSBKVSA-N
XLogP3.29
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one?
The IUPAC name of (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one (CID 50911069) is (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one.
What is the SMILES notation for (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one?
The canonical SMILES for (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one is COc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(C(C)C)nn3)O2)cc1.
What is the InChIKey of (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one?
The InChIKey is YWJYWZFAPGXOAD-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13(2)18-12-22(21-20-18)9-8-17-10-15(23)11-19(25-17)14-4-6-16(24-3)7-5-14/h4-7,12-13,17,19H,8-11H2,1-3H3/t17-,19-/m1/s1.
What are the key properties of (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one?
(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one has a molecular weight of 343.43 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one is sourced from PubChem (CID 50911069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).