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

C18H16N2O6 — CID 101249552

IUPAC[(3R,3aR,6R,6aR)-6-(pyridine-3-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate
SMILESO=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C18H16N2O6/c21-17(11-3-1-5-19-7-11)25-13-9-23-16-14(10-24-15(13)16)26-18(22)12-4-2-6-20-8-12/h1-8,13-16H,9-10H2/t13-,14-,15-,16-/m1/s1
InChIKeyXJTKEMCHAOWJBD-KLHDSHLOSA-N
MW356.33 g/mol
LogP1.03
Rot. Bonds4

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

[(3R,3aR,6R,6aR)-6-(pyridine-3-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate (PubChem CID 101249552) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-6-(pyridine-3-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-6-(pyridine-3-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate
PubChem CID101249552
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name[(3R,3aR,6R,6aR)-6-(pyridine-3-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate
SMILESO=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C18H16N2O6/c21-17(11-3-1-5-19-7-11)25-13-9-23-16-14(10-24-15(13)16)26-18(22)12-4-2-6-20-8-12/h1-8,13-16H,9-10H2/t13-,14-,15-,16-/m1/s1
InChIKeyXJTKEMCHAOWJBD-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-3-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate with MolForge

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Related Compounds

CID 3720
CID 3720
CID 25495
CID 25495
CID 14866
CID 14866
CID 90202
CID 90202
CID 68379
CID 68379
CID 3588
CID 3588
CID 6260
CID 6260
CID 85607
CID 85607
CID 25129142
CID 25129142
CID 25129143
CID 25129143
CID 76320695
CID 76320695
CID 178041
CID 178041

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-6-(pyridine-3-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate?
The IUPAC name of [(3R,3aR,6R,6aR)-6-(pyridine-3-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate (CID 101249552) is [(3R,3aR,6R,6aR)-6-(pyridine-3-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(3R,3aR,6R,6aR)-6-(pyridine-3-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate?
The canonical SMILES for [(3R,3aR,6R,6aR)-6-(pyridine-3-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate is O=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccnc1)c1cccnc1.
What is the InChIKey of [(3R,3aR,6R,6aR)-6-(pyridine-3-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate?
The InChIKey is XJTKEMCHAOWJBD-KLHDSHLOSA-N. The full InChI is InChI=1S/C18H16N2O6/c21-17(11-3-1-5-19-7-11)25-13-9-23-16-14(10-24-15(13)16)26-18(22)12-4-2-6-20-8-12/h1-8,13-16H,9-10H2/t13-,14-,15-,16-/m1/s1.
What are the key properties of [(3R,3aR,6R,6aR)-6-(pyridine-3-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate?
[(3R,3aR,6R,6aR)-6-(pyridine-3-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-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-3-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate is sourced from PubChem (CID 101249552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).