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

C17H21N3O3 — CID 50911073

IUPAC(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-methyltriazol-1-yl)ethyl]oxan-4-one
SMILESCOc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(C)nn3)O2)cc1
InChIInChI=1S/C17H21N3O3/c1-12-11-20(19-18-12)8-7-16-9-14(21)10-17(23-16)13-3-5-15(22-2)6-4-13/h3-6,11,16-17H,7-10H2,1-2H3/t16-,17-/m1/s1
InChIKeyPYQXRKJYYZCGKD-IAGOWNOFSA-N
MW315.37 g/mol
LogP2.47
Rot. Bonds5

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

(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-methyltriazol-1-yl)ethyl]oxan-4-one (PubChem CID 50911073) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-methyltriazol-1-yl)ethyl]oxan-4-one.

Molecular Properties

Compound Name(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-methyltriazol-1-yl)ethyl]oxan-4-one
PubChem CID50911073
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-methyltriazol-1-yl)ethyl]oxan-4-one
SMILESCOc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(C)nn3)O2)cc1
InChIInChI=1S/C17H21N3O3/c1-12-11-20(19-18-12)8-7-16-9-14(21)10-17(23-16)13-3-5-15(22-2)6-4-13/h3-6,11,16-17H,7-10H2,1-2H3/t16-,17-/m1/s1
InChIKeyPYQXRKJYYZCGKD-IAGOWNOFSA-N
XLogP2.47
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one
CID 50911069
(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-one
CID 50911064
(2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one
CID 50911066
(2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one
CID 50911068
(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one
CID 50911071
7-[(1-Hexyltriazol-4-yl)methoxy]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 60210109
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 44567789
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide
CID 44567829
(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
CID 44568072
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 44568075
(2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide
CID 44568106
(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
CID 44568116

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-methyltriazol-1-yl)ethyl]oxan-4-one?
The IUPAC name of (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-methyltriazol-1-yl)ethyl]oxan-4-one (CID 50911073) is (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-methyltriazol-1-yl)ethyl]oxan-4-one.
What is the SMILES notation for (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-methyltriazol-1-yl)ethyl]oxan-4-one?
The canonical SMILES for (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-methyltriazol-1-yl)ethyl]oxan-4-one is COc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(C)nn3)O2)cc1.
What is the InChIKey of (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-methyltriazol-1-yl)ethyl]oxan-4-one?
The InChIKey is PYQXRKJYYZCGKD-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-12-11-20(19-18-12)8-7-16-9-14(21)10-17(23-16)13-3-5-15(22-2)6-4-13/h3-6,11,16-17H,7-10H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-methyltriazol-1-yl)ethyl]oxan-4-one?
(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-methyltriazol-1-yl)ethyl]oxan-4-one has a molecular weight of 315.37 g/mol, XLogP of 2.47, 5 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-methyltriazol-1-yl)ethyl]oxan-4-one is sourced from PubChem (CID 50911073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).