1-[3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid

C15H19NO8 — CID 134559576

IUPAC1-[3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
SMILESCC(=O)OC1C(CO)OC(N2C=CCC(C(=O)O)=C2)C1OC(C)=O
InChIInChI=1S/C15H19NO8/c1-8(18)22-12-11(7-17)24-14(13(12)23-9(2)19)16-5-3-4-10(6-16)15(20)21/h3,5-6,11-14,17H,4,7H2,1-2H3,(H,20,21)
InChIKeyCXHDQDLRHMXJGX-UHFFFAOYSA-N
MW341.32 g/mol
LogP-0.25
Rot. Bonds5

About 1-[3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid

1-[3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid (PubChem CID 134559576) has the molecular formula C15H19NO8 and a molecular weight of 341.32 g/mol. Its IUPAC name is 1-[3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
PubChem CID134559576
Molecular FormulaC15H19NO8
Molecular Weight341.32 g/mol
Exact Mass341.11
IUPAC Name1-[3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
SMILESCC(=O)OC1C(CO)OC(N2C=CCC(C(=O)O)=C2)C1OC(C)=O
InChIInChI=1S/C15H19NO8/c1-8(18)22-12-11(7-17)24-14(13(12)23-9(2)19)16-5-3-4-10(6-16)15(20)21/h3,5-6,11-14,17H,4,7H2,1-2H3,(H,20,21)
InChIKeyCXHDQDLRHMXJGX-UHFFFAOYSA-N
XLogP-0.25
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid (CID 134559576) is 1-[3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid is CC(=O)OC1C(CO)OC(N2C=CCC(C(=O)O)=C2)C1OC(C)=O.
What is the InChIKey of 1-[3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The InChIKey is CXHDQDLRHMXJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO8/c1-8(18)22-12-11(7-17)24-14(13(12)23-9(2)19)16-5-3-4-10(6-16)15(20)21/h3,5-6,11-14,17H,4,7H2,1-2H3,(H,20,21).
What are the key properties of 1-[3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
1-[3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid has a molecular weight of 341.32 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 134559576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).