1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridin-4-one

C12H17NO4 — CID 166729305

IUPAC1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridin-4-one
SMILESCOC[C@H]1O[C@@H](n2ccc(=O)cc2)C[C@@H]1OC
InChIInChI=1S/C12H17NO4/c1-15-8-11-10(16-2)7-12(17-11)13-5-3-9(14)4-6-13/h3-6,10-12H,7-8H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyGZBGFUYVQPUTGO-QJPTWQEYSA-N
MW239.27 g/mol
LogP0.80
Rot. Bonds4

About 1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridin-4-one

1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridin-4-one (PubChem CID 166729305) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridin-4-one.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridin-4-one
PubChem CID166729305
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridin-4-one
SMILESCOC[C@H]1O[C@@H](n2ccc(=O)cc2)C[C@@H]1OC
InChIInChI=1S/C12H17NO4/c1-15-8-11-10(16-2)7-12(17-11)13-5-3-9(14)4-6-13/h3-6,10-12H,7-8H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyGZBGFUYVQPUTGO-QJPTWQEYSA-N
XLogP0.80
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridin-4-one?
The IUPAC name of 1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridin-4-one (CID 166729305) is 1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridin-4-one.
What is the SMILES notation for 1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridin-4-one?
The canonical SMILES for 1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridin-4-one is COC[C@H]1O[C@@H](n2ccc(=O)cc2)C[C@@H]1OC.
What is the InChIKey of 1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridin-4-one?
The InChIKey is GZBGFUYVQPUTGO-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-15-8-11-10(16-2)7-12(17-11)13-5-3-9(14)4-6-13/h3-6,10-12H,7-8H2,1-2H3/t10-,11+,12+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridin-4-one?
1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridin-4-one has a molecular weight of 239.27 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridin-4-one is sourced from PubChem (CID 166729305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).