[(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane

C12H20ClN3O3Si — CID 10448556

IUPAC[(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane
SMILESCC1(C)O[C@H]2[C@H](O[Si](C)(C)C)[C@H](N=[N+]=[N-])C=C(Cl)[C@H]2O1
InChIInChI=1S/C12H20ClN3O3Si/c1-12(2)17-9-7(13)6-8(15-16-14)10(11(9)18-12)19-20(3,4)5/h6,8-11H,1-5H3/t8-,9-,10-,11-/m1/s1
InChIKeyKFVIBGIDOWNGKH-GWOFURMSSA-N
MW317.85 g/mol
LogP3.54
Rot. Bonds3

About [(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane

[(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane (PubChem CID 10448556) has the molecular formula C12H20ClN3O3Si and a molecular weight of 317.85 g/mol. Its IUPAC name is [(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane
PubChem CID10448556
Molecular FormulaC12H20ClN3O3Si
Molecular Weight317.85 g/mol
Exact Mass317.10
IUPAC Name[(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane
SMILESCC1(C)O[C@H]2[C@H](O[Si](C)(C)C)[C@H](N=[N+]=[N-])C=C(Cl)[C@H]2O1
InChIInChI=1S/C12H20ClN3O3Si/c1-12(2)17-9-7(13)6-8(15-16-14)10(11(9)18-12)19-20(3,4)5/h6,8-11H,1-5H3/t8-,9-,10-,11-/m1/s1
InChIKeyKFVIBGIDOWNGKH-GWOFURMSSA-N
XLogP3.54
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.85
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane?
The IUPAC name of [(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane (CID 10448556) is [(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane.
What is the SMILES notation for [(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane?
The canonical SMILES for [(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane is CC1(C)O[C@H]2[C@H](O[Si](C)(C)C)[C@H](N=[N+]=[N-])C=C(Cl)[C@H]2O1.
What is the InChIKey of [(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane?
The InChIKey is KFVIBGIDOWNGKH-GWOFURMSSA-N. The full InChI is InChI=1S/C12H20ClN3O3Si/c1-12(2)17-9-7(13)6-8(15-16-14)10(11(9)18-12)19-20(3,4)5/h6,8-11H,1-5H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of [(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane?
[(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane has a molecular weight of 317.85 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane is sourced from PubChem (CID 10448556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).