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

C17H21NO9 — CID 122550317

IUPAC1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
SMILESCC(=O)OC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H21NO9/c1-9(19)24-8-13-14(25-10(2)20)15(26-11(3)21)16(27-13)18-6-4-5-12(7-18)17(22)23/h4,6-7,13-16H,5,8H2,1-3H3,(H,22,23)/t13-,14-,15-,16-/m1/s1
InChIKeyJDTRRPINVKQJCU-KLHDSHLOSA-N
MW383.35 g/mol
LogP0.33
Rot. Bonds6

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

1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid (PubChem CID 122550317) has the molecular formula C17H21NO9 and a molecular weight of 383.35 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
PubChem CID122550317
Molecular FormulaC17H21NO9
Molecular Weight383.35 g/mol
Exact Mass383.12
IUPAC Name1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
SMILESCC(=O)OC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H21NO9/c1-9(19)24-8-13-14(25-10(2)20)15(26-11(3)21)16(27-13)18-6-4-5-12(7-18)17(22)23/h4,6-7,13-16H,5,8H2,1-3H3,(H,22,23)/t13-,14-,15-,16-/m1/s1
InChIKeyJDTRRPINVKQJCU-KLHDSHLOSA-N
XLogP0.33
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid (CID 122550317) is 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid is CC(=O)OC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The InChIKey is JDTRRPINVKQJCU-KLHDSHLOSA-N. The full InChI is InChI=1S/C17H21NO9/c1-9(19)24-8-13-14(25-10(2)20)15(26-11(3)21)16(27-13)18-6-4-5-12(7-18)17(22)23/h4,6-7,13-16H,5,8H2,1-3H3,(H,22,23)/t13-,14-,15-,16-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid has a molecular weight of 383.35 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 122550317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).