[(3aR,5R,6R,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]oxy-tert-butyl-diphenylsilane

C23H28ClNO5Si — CID 100914580

IUPAC[(3aR,5R,6R,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]oxy-tert-butyl-diphenylsilane
SMILESCC1(C)O[C@H]2O[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@](Cl)(N=O)[C@H]2O1
InChIInChI=1S/C23H28ClNO5Si/c1-21(2,3)31(16-12-8-6-9-13-16,17-14-10-7-11-15-17)30-20-23(24,25-26)18-19(27-20)29-22(4,5)28-18/h6-15,18-20H,1-5H3/t18-,19+,20+,23-/m0/s1
InChIKeyHCSITIXZYHCFEI-VAWZGJIGSA-N
MW462.02 g/mol
LogP4.10
Rot. Bonds5

About [(3aR,5R,6R,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]oxy-tert-butyl-diphenylsilane

[(3aR,5R,6R,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]oxy-tert-butyl-diphenylsilane (PubChem CID 100914580) has the molecular formula C23H28ClNO5Si and a molecular weight of 462.02 g/mol. Its IUPAC name is [(3aR,5R,6R,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3aR,5R,6R,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]oxy-tert-butyl-diphenylsilane
PubChem CID100914580
Molecular FormulaC23H28ClNO5Si
Molecular Weight462.02 g/mol
Exact Mass461.14
IUPAC Name[(3aR,5R,6R,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]oxy-tert-butyl-diphenylsilane
SMILESCC1(C)O[C@H]2O[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@](Cl)(N=O)[C@H]2O1
InChIInChI=1S/C23H28ClNO5Si/c1-21(2,3)31(16-12-8-6-9-13-16,17-14-10-7-11-15-17)30-20-23(24,25-26)18-19(27-20)29-22(4,5)28-18/h6-15,18-20H,1-5H3/t18-,19+,20+,23-/m0/s1
InChIKeyHCSITIXZYHCFEI-VAWZGJIGSA-N
XLogP4.10
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [(3aR,5R,6R,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]oxy-tert-butyl-diphenylsilane with MolForge

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Related Compounds

[(3aR,5R,6S,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 10939705
[(3aR,5R)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 134845229
[(5R,6S,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 134991983

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]oxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3aR,5R,6R,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]oxy-tert-butyl-diphenylsilane (CID 100914580) is [(3aR,5R,6R,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]oxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3aR,5R,6R,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]oxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3aR,5R,6R,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]oxy-tert-butyl-diphenylsilane is CC1(C)O[C@H]2O[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@](Cl)(N=O)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6R,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]oxy-tert-butyl-diphenylsilane?
The InChIKey is HCSITIXZYHCFEI-VAWZGJIGSA-N. The full InChI is InChI=1S/C23H28ClNO5Si/c1-21(2,3)31(16-12-8-6-9-13-16,17-14-10-7-11-15-17)30-20-23(24,25-26)18-19(27-20)29-22(4,5)28-18/h6-15,18-20H,1-5H3/t18-,19+,20+,23-/m0/s1.
What are the key properties of [(3aR,5R,6R,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]oxy-tert-butyl-diphenylsilane?
[(3aR,5R,6R,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]oxy-tert-butyl-diphenylsilane has a molecular weight of 462.02 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 100914580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).