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

C14H24ClN3O3Si — CID 10020477

IUPAC[(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-dimethyl-propan-2-ylsilane
SMILESCC(C)[Si](C)(C)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(Cl)=C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C14H24ClN3O3Si/c1-8(2)22(5,6)21-12-10(17-18-16)7-9(15)11-13(12)20-14(3,4)19-11/h7-8,10-13H,1-6H3/t10-,11-,12-,13-/m1/s1
InChIKeySUGYIINTIQRINB-FDYHWXHSSA-N
MW345.90 g/mol
LogP4.32
Rot. Bonds4

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

[(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-dimethyl-propan-2-ylsilane (PubChem CID 10020477) has the molecular formula C14H24ClN3O3Si and a molecular weight of 345.90 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-dimethyl-propan-2-ylsilane.

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-dimethyl-propan-2-ylsilane
PubChem CID10020477
Molecular FormulaC14H24ClN3O3Si
Molecular Weight345.90 g/mol
Exact Mass345.13
IUPAC Name[(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-dimethyl-propan-2-ylsilane
SMILESCC(C)[Si](C)(C)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(Cl)=C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C14H24ClN3O3Si/c1-8(2)22(5,6)21-12-10(17-18-16)7-9(15)11-13(12)20-14(3,4)19-11/h7-8,10-13H,1-6H3/t10-,11-,12-,13-/m1/s1
InChIKeySUGYIINTIQRINB-FDYHWXHSSA-N
XLogP4.32
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 54.32
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-dimethyl-propan-2-ylsilane?
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-dimethyl-propan-2-ylsilane (CID 10020477) is [(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-dimethyl-propan-2-ylsilane.
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-dimethyl-propan-2-ylsilane?
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-dimethyl-propan-2-ylsilane is CC(C)[Si](C)(C)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(Cl)=C[C@H]1N=[N+]=[N-].
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-dimethyl-propan-2-ylsilane?
The InChIKey is SUGYIINTIQRINB-FDYHWXHSSA-N. The full InChI is InChI=1S/C14H24ClN3O3Si/c1-8(2)22(5,6)21-12-10(17-18-16)7-9(15)11-13(12)20-14(3,4)19-11/h7-8,10-13H,1-6H3/t10-,11-,12-,13-/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-dimethyl-propan-2-ylsilane?
[(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-dimethyl-propan-2-ylsilane has a molecular weight of 345.90 g/mol, XLogP of 4.32, 4 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-dimethyl-propan-2-ylsilane is sourced from PubChem (CID 10020477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).