diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate

C20H25NO9 — CID 146276717

IUPACdiethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate
SMILESC#C[C@@]1(O)[C@@H](COC(Cc2ccncc2)(C(=O)OCC)C(=O)OCC)OC(O)[C@@H]1O
InChIInChI=1S/C20H25NO9/c1-4-19(26)14(30-16(23)15(19)22)12-29-20(17(24)27-5-2,18(25)28-6-3)11-13-7-9-21-10-8-13/h1,7-10,14-16,22-23,26H,5-6,11-12H2,2-3H3/t14-,15+,16?,19-/m1/s1
InChIKeyPLLOKHOQDFDGMS-QDXKRRSBSA-N
MW423.42 g/mol
LogP-1.05
Rot. Bonds9

About diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate

diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate (PubChem CID 146276717) has the molecular formula C20H25NO9 and a molecular weight of 423.42 g/mol. Its IUPAC name is diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate
PubChem CID146276717
Molecular FormulaC20H25NO9
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Namediethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate
SMILESC#C[C@@]1(O)[C@@H](COC(Cc2ccncc2)(C(=O)OCC)C(=O)OCC)OC(O)[C@@H]1O
InChIInChI=1S/C20H25NO9/c1-4-19(26)14(30-16(23)15(19)22)12-29-20(17(24)27-5-2,18(25)28-6-3)11-13-7-9-21-10-8-13/h1,7-10,14-16,22-23,26H,5-6,11-12H2,2-3H3/t14-,15+,16?,19-/m1/s1
InChIKeyPLLOKHOQDFDGMS-QDXKRRSBSA-N
XLogP-1.05
TPSA144.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate (CID 146276717) is diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate is C#C[C@@]1(O)[C@@H](COC(Cc2ccncc2)(C(=O)OCC)C(=O)OCC)OC(O)[C@@H]1O.
What is the InChIKey of diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate?
The InChIKey is PLLOKHOQDFDGMS-QDXKRRSBSA-N. The full InChI is InChI=1S/C20H25NO9/c1-4-19(26)14(30-16(23)15(19)22)12-29-20(17(24)27-5-2,18(25)28-6-3)11-13-7-9-21-10-8-13/h1,7-10,14-16,22-23,26H,5-6,11-12H2,2-3H3/t14-,15+,16?,19-/m1/s1.
What are the key properties of diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate?
diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate has a molecular weight of 423.42 g/mol, XLogP of -1.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate is sourced from PubChem (CID 146276717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).