(8aR)-4-isocyanato-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran

C9H13NO3 — CID 163484851

IUPAC(8aR)-4-isocyanato-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESO=C=NC1CCO[C@@H]2CCCOC12
InChIInChI=1S/C9H13NO3/c11-6-10-7-3-5-12-8-2-1-4-13-9(7)8/h7-9H,1-5H2/t7?,8-,9?/m1/s1
InChIKeyCHSMOKHDMODHAA-QJAFJHJLSA-N
MW183.21 g/mol
LogP0.66
Rot. Bonds1

About (8aR)-4-isocyanato-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran

(8aR)-4-isocyanato-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (PubChem CID 163484851) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (8aR)-4-isocyanato-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.

Molecular Properties

Compound Name(8aR)-4-isocyanato-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
PubChem CID163484851
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(8aR)-4-isocyanato-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESO=C=NC1CCO[C@@H]2CCCOC12
InChIInChI=1S/C9H13NO3/c11-6-10-7-3-5-12-8-2-1-4-13-9(7)8/h7-9H,1-5H2/t7?,8-,9?/m1/s1
InChIKeyCHSMOKHDMODHAA-QJAFJHJLSA-N
XLogP0.66
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8aR)-4-isocyanato-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8aR)-4-isocyanato-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The IUPAC name of (8aR)-4-isocyanato-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (CID 163484851) is (8aR)-4-isocyanato-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.
What is the SMILES notation for (8aR)-4-isocyanato-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The canonical SMILES for (8aR)-4-isocyanato-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is O=C=NC1CCO[C@@H]2CCCOC12.
What is the InChIKey of (8aR)-4-isocyanato-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The InChIKey is CHSMOKHDMODHAA-QJAFJHJLSA-N. The full InChI is InChI=1S/C9H13NO3/c11-6-10-7-3-5-12-8-2-1-4-13-9(7)8/h7-9H,1-5H2/t7?,8-,9?/m1/s1.
What are the key properties of (8aR)-4-isocyanato-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
(8aR)-4-isocyanato-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran has a molecular weight of 183.21 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-4-isocyanato-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is sourced from PubChem (CID 163484851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).