[(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate

C18H16N2O6 — CID 101249554

IUPAC[(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate
SMILESO=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccncc1)c1ccncc1
InChIInChI=1S/C18H16N2O6/c21-17(11-1-5-19-6-2-11)25-13-9-23-16-14(10-24-15(13)16)26-18(22)12-3-7-20-8-4-12/h1-8,13-16H,9-10H2/t13-,14-,15-,16-/m1/s1
InChIKeyNWOIPJMMARXQIN-KLHDSHLOSA-N
MW356.33 g/mol
LogP1.03
Rot. Bonds4

About [(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate

[(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate (PubChem CID 101249554) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate
PubChem CID101249554
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name[(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate
SMILESO=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccncc1)c1ccncc1
InChIInChI=1S/C18H16N2O6/c21-17(11-1-5-19-6-2-11)25-13-9-23-16-14(10-24-15(13)16)26-18(22)12-3-7-20-8-4-12/h1-8,13-16H,9-10H2/t13-,14-,15-,16-/m1/s1
InChIKeyNWOIPJMMARXQIN-KLHDSHLOSA-N
XLogP1.03
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate with MolForge

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Related Compounds

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CID 81529
Isosorbide-2-benzylcarbamate-5-nicotinate
CID 25129142
Isosorbide-2-benzylcarbamate-5-isonicotinate
CID 25129143
Isonicotinic acid, hexyl ester
CID 531656
3-(1-Oxidopyridin-1-ium-4-carbonyl)oxypropyl 1-oxidopyridin-1-ium-4-carboxylate
CID 8895388
[(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] pyridine-4-carboxylate
CID 168282595
[6-(Pyridine-4-carbonyloxymethyl)dithiin-3-yl]methyl pyridine-4-carboxylate
CID 462614
Isonicotinic acid, cyclopentyl ester
CID 533056
but-(2E)-en-1,4-diyl-1,1'-bis(4-methyloxycarbonylpyridinium) dibromide (19)
CID 129010816
(Z)-but-2-enedioic acid;(1-methylpiperidin-4-yl) pyridine-4-carboxylate
CID 12403527
[(1R,2R,3E,7S,11E,13S,15S)-7-methyl-5-oxo-2-(pyridine-4-carbonyloxy)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] pyridine-4-carboxylate
CID 168273960
Isonicotinic acid 2-(pyridine-4-carbonyloxy)-ethyl ester
CID 26596305

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate?
The IUPAC name of [(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate (CID 101249554) is [(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate.
What is the SMILES notation for [(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate?
The canonical SMILES for [(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate is O=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccncc1)c1ccncc1.
What is the InChIKey of [(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate?
The InChIKey is NWOIPJMMARXQIN-KLHDSHLOSA-N. The full InChI is InChI=1S/C18H16N2O6/c21-17(11-1-5-19-6-2-11)25-13-9-23-16-14(10-24-15(13)16)26-18(22)12-3-7-20-8-4-12/h1-8,13-16H,9-10H2/t13-,14-,15-,16-/m1/s1.
What are the key properties of [(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate?
[(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate has a molecular weight of 356.33 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate is sourced from PubChem (CID 101249554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).