[(3S,3aR,6R,6aS)-3-isocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] cyanate

C8H8N2O4 — CID 87158716

IUPAC[(3S,3aR,6R,6aS)-3-isocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] cyanate
SMILESN#CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2N=C=O
InChIInChI=1S/C8H8N2O4/c9-3-14-6-2-13-7-5(10-4-11)1-12-8(6)7/h5-8H,1-2H2/t5-,6+,7+,8+/m0/s1
InChIKeyMRTNDMBPUWXJJT-LXGUWJNJSA-N
MW196.16 g/mol
LogP-0.65
Rot. Bonds2

About [(3S,3aR,6R,6aS)-3-isocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] cyanate

[(3S,3aR,6R,6aS)-3-isocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] cyanate (PubChem CID 87158716) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-isocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] cyanate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-isocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] cyanate
PubChem CID87158716
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name[(3S,3aR,6R,6aS)-3-isocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] cyanate
SMILESN#CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2N=C=O
InChIInChI=1S/C8H8N2O4/c9-3-14-6-2-13-7-5(10-4-11)1-12-8(6)7/h5-8H,1-2H2/t5-,6+,7+,8+/m0/s1
InChIKeyMRTNDMBPUWXJJT-LXGUWJNJSA-N
XLogP-0.65
TPSA80.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze [(3S,3aR,6R,6aS)-3-isocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] cyanate with MolForge

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Related Compounds

3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 88915358
(3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 87154021
[(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate
CID 126510474
[(3R,3aR,6R,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate;ethane
CID 144610427
(3S,3aR,6S,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(3S,3aR,6R,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(3R,3aR,6R,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 159029439
(3R,3aR,6R,6aS)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 7168228
(3S,3aS,6R,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 13002871
[(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate
CID 118403211
[(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate
CID 118173855
2,5-diisocyanatobicyclo[2.2.1]heptane
CID 22728339
[6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate
CID 118403206
(6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate
CID 20663401

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-isocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] cyanate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-isocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] cyanate (CID 87158716) is [(3S,3aR,6R,6aS)-3-isocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] cyanate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-isocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] cyanate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-isocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] cyanate is N#CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2N=C=O.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-isocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] cyanate?
The InChIKey is MRTNDMBPUWXJJT-LXGUWJNJSA-N. The full InChI is InChI=1S/C8H8N2O4/c9-3-14-6-2-13-7-5(10-4-11)1-12-8(6)7/h5-8H,1-2H2/t5-,6+,7+,8+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-isocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] cyanate?
[(3S,3aR,6R,6aS)-3-isocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] cyanate has a molecular weight of 196.16 g/mol, XLogP of -0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-isocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] cyanate is sourced from PubChem (CID 87158716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).