(3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

C8H8N2O4 — CID 87154021

IUPAC(3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESO=C=N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2N=C=O
InChIInChI=1S/C8H8N2O4/c11-3-9-5-1-13-8-6(10-4-12)2-14-7(5)8/h5-8H,1-2H2/t5-,6-,7-,8-/m1/s1
InChIKeyUOFKIYLREZTZHF-WCTZXXKLSA-N
MW196.16 g/mol
LogP-0.81
Rot. Bonds2

About (3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

(3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (PubChem CID 87154021) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
PubChem CID87154021
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name(3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESO=C=N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2N=C=O
InChIInChI=1S/C8H8N2O4/c11-3-9-5-1-13-8-6(10-4-12)2-14-7(5)8/h5-8H,1-2H2/t5-,6-,7-,8-/m1/s1
InChIKeyUOFKIYLREZTZHF-WCTZXXKLSA-N
XLogP-0.81
TPSA77.32 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 ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The IUPAC name of (3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (CID 87154021) is (3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.
What is the SMILES notation for (3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The canonical SMILES for (3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is O=C=N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2N=C=O.
What is the InChIKey of (3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The InChIKey is UOFKIYLREZTZHF-WCTZXXKLSA-N. The full InChI is InChI=1S/C8H8N2O4/c11-3-9-5-1-13-8-6(10-4-12)2-14-7(5)8/h5-8H,1-2H2/t5-,6-,7-,8-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
(3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan has a molecular weight of 196.16 g/mol, XLogP of -0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is sourced from PubChem (CID 87154021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).