[5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate

C30H24N4O10 — CID 519112

IUPAC[5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(OCC1OC(O)(COC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2
InChIKeyFUWFSXZKBMCSKF-UHFFFAOYSA-N
MW600.54 g/mol
LogP1.82
Rot. Bonds10

About [5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate

[5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate (PubChem CID 519112) has the molecular formula C30H24N4O10 and a molecular weight of 600.54 g/mol. Its IUPAC name is [5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate
PubChem CID519112
Molecular FormulaC30H24N4O10
Molecular Weight600.54 g/mol
Exact Mass600.15
IUPAC Name[5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(OCC1OC(O)(COC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2
InChIKeyFUWFSXZKBMCSKF-UHFFFAOYSA-N
XLogP1.82
TPSA186.22 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.54
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate (CID 519112) is [5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate is O=C(OCC1OC(O)(COC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1.
What is the InChIKey of [5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate?
The InChIKey is FUWFSXZKBMCSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2.
What are the key properties of [5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate?
[5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate has a molecular weight of 600.54 g/mol, XLogP of 1.82, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 519112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).