[1-(3-hydroxy-2-methoxypropyl)-5-methoxy-6-methyl-4-oxo-3-pyridinyl] formate

C12H17NO6 — CID 160640549

IUPAC[1-(3-hydroxy-2-methoxypropyl)-5-methoxy-6-methyl-4-oxo-3-pyridinyl] formate
SMILESCOc1c(C)n(CC(CO)OC)cc(OC=O)c1=O
InChIInChI=1S/C12H17NO6/c1-8-12(18-3)11(16)10(19-7-15)5-13(8)4-9(6-14)17-2/h5,7,9,14H,4,6H2,1-3H3
InChIKeyRJCRTXCHTHRMHS-UHFFFAOYSA-N
MW271.27 g/mol
LogP-0.29
Rot. Bonds7

About [1-(3-hydroxy-2-methoxypropyl)-5-methoxy-6-methyl-4-oxo-3-pyridinyl] formate

[1-(3-hydroxy-2-methoxypropyl)-5-methoxy-6-methyl-4-oxo-3-pyridinyl] formate (PubChem CID 160640549) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is [1-(3-hydroxy-2-methoxypropyl)-5-methoxy-6-methyl-4-oxo-3-pyridinyl] formate.

Molecular Properties

Compound Name[1-(3-hydroxy-2-methoxypropyl)-5-methoxy-6-methyl-4-oxo-3-pyridinyl] formate
PubChem CID160640549
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name[1-(3-hydroxy-2-methoxypropyl)-5-methoxy-6-methyl-4-oxo-3-pyridinyl] formate
SMILESCOc1c(C)n(CC(CO)OC)cc(OC=O)c1=O
InChIInChI=1S/C12H17NO6/c1-8-12(18-3)11(16)10(19-7-15)5-13(8)4-9(6-14)17-2/h5,7,9,14H,4,6H2,1-3H3
InChIKeyRJCRTXCHTHRMHS-UHFFFAOYSA-N
XLogP-0.29
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-hydroxy-2-methoxypropyl)-5-methoxy-6-methyl-4-oxo-3-pyridinyl] formate?
The IUPAC name of [1-(3-hydroxy-2-methoxypropyl)-5-methoxy-6-methyl-4-oxo-3-pyridinyl] formate (CID 160640549) is [1-(3-hydroxy-2-methoxypropyl)-5-methoxy-6-methyl-4-oxo-3-pyridinyl] formate.
What is the SMILES notation for [1-(3-hydroxy-2-methoxypropyl)-5-methoxy-6-methyl-4-oxo-3-pyridinyl] formate?
The canonical SMILES for [1-(3-hydroxy-2-methoxypropyl)-5-methoxy-6-methyl-4-oxo-3-pyridinyl] formate is COc1c(C)n(CC(CO)OC)cc(OC=O)c1=O.
What is the InChIKey of [1-(3-hydroxy-2-methoxypropyl)-5-methoxy-6-methyl-4-oxo-3-pyridinyl] formate?
The InChIKey is RJCRTXCHTHRMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-8-12(18-3)11(16)10(19-7-15)5-13(8)4-9(6-14)17-2/h5,7,9,14H,4,6H2,1-3H3.
What are the key properties of [1-(3-hydroxy-2-methoxypropyl)-5-methoxy-6-methyl-4-oxo-3-pyridinyl] formate?
[1-(3-hydroxy-2-methoxypropyl)-5-methoxy-6-methyl-4-oxo-3-pyridinyl] formate has a molecular weight of 271.27 g/mol, XLogP of -0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-hydroxy-2-methoxypropyl)-5-methoxy-6-methyl-4-oxo-3-pyridinyl] formate is sourced from PubChem (CID 160640549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).