[(3aS,5R,6R,7aR)-6-azido-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]oxy-dimethyl-propan-2-ylsilane

C13H25N3O2Si — CID 100917756

IUPAC[(3aS,5R,6R,7aR)-6-azido-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]oxy-dimethyl-propan-2-ylsilane
SMILESCC(C)[Si](C)(C)O[C@@H]1C[C@@H]2COC[C@@H]2C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C13H25N3O2Si/c1-9(2)19(3,4)18-13-6-11-8-17-7-10(11)5-12(13)15-16-14/h9-13H,5-8H2,1-4H3/t10-,11+,12+,13+/m0/s1
InChIKeyFFOVHMDUXMVCQU-UMSGYPCISA-N
MW283.45 g/mol
LogP3.72
Rot. Bonds4

About [(3aS,5R,6R,7aR)-6-azido-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]oxy-dimethyl-propan-2-ylsilane

[(3aS,5R,6R,7aR)-6-azido-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]oxy-dimethyl-propan-2-ylsilane (PubChem CID 100917756) has the molecular formula C13H25N3O2Si and a molecular weight of 283.45 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-6-azido-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]oxy-dimethyl-propan-2-ylsilane.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-6-azido-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]oxy-dimethyl-propan-2-ylsilane
PubChem CID100917756
Molecular FormulaC13H25N3O2Si
Molecular Weight283.45 g/mol
Exact Mass283.17
IUPAC Name[(3aS,5R,6R,7aR)-6-azido-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]oxy-dimethyl-propan-2-ylsilane
SMILESCC(C)[Si](C)(C)O[C@@H]1C[C@@H]2COC[C@@H]2C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C13H25N3O2Si/c1-9(2)19(3,4)18-13-6-11-8-17-7-10(11)5-12(13)15-16-14/h9-13H,5-8H2,1-4H3/t10-,11+,12+,13+/m0/s1
InChIKeyFFOVHMDUXMVCQU-UMSGYPCISA-N
XLogP3.72
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-6-azido-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]oxy-dimethyl-propan-2-ylsilane?
The IUPAC name of [(3aS,5R,6R,7aR)-6-azido-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]oxy-dimethyl-propan-2-ylsilane (CID 100917756) is [(3aS,5R,6R,7aR)-6-azido-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]oxy-dimethyl-propan-2-ylsilane.
What is the SMILES notation for [(3aS,5R,6R,7aR)-6-azido-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]oxy-dimethyl-propan-2-ylsilane?
The canonical SMILES for [(3aS,5R,6R,7aR)-6-azido-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]oxy-dimethyl-propan-2-ylsilane is CC(C)[Si](C)(C)O[C@@H]1C[C@@H]2COC[C@@H]2C[C@H]1N=[N+]=[N-].
What is the InChIKey of [(3aS,5R,6R,7aR)-6-azido-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]oxy-dimethyl-propan-2-ylsilane?
The InChIKey is FFOVHMDUXMVCQU-UMSGYPCISA-N. The full InChI is InChI=1S/C13H25N3O2Si/c1-9(2)19(3,4)18-13-6-11-8-17-7-10(11)5-12(13)15-16-14/h9-13H,5-8H2,1-4H3/t10-,11+,12+,13+/m0/s1.
What are the key properties of [(3aS,5R,6R,7aR)-6-azido-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]oxy-dimethyl-propan-2-ylsilane?
[(3aS,5R,6R,7aR)-6-azido-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]oxy-dimethyl-propan-2-ylsilane has a molecular weight of 283.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7aR)-6-azido-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]oxy-dimethyl-propan-2-ylsilane is sourced from PubChem (CID 100917756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).