2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

C28H36Cl3NO7Si — CID 11650311

IUPAC2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILESCC1(C)OCC2OC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(NC(=O)OCC(Cl)(Cl)Cl)C(O)C2O1
InChIInChI=1S/C28H36Cl3NO7Si/c1-26(2,3)40(18-12-8-6-9-13-18,19-14-10-7-11-15-19)39-24-21(32-25(34)35-17-28(29,30)31)22(33)23-20(37-24)16-36-27(4,5)38-23/h6-15,20-24,33H,16-17H2,1-5H3,(H,32,34)
InChIKeyXFAPAMREQLQIHP-UHFFFAOYSA-N
MW633.04 g/mol
LogP4.27
Rot. Bonds6

About 2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (PubChem CID 11650311) has the molecular formula C28H36Cl3NO7Si and a molecular weight of 633.04 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
PubChem CID11650311
Molecular FormulaC28H36Cl3NO7Si
Molecular Weight633.04 g/mol
Exact Mass631.13
IUPAC Name2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILESCC1(C)OCC2OC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(NC(=O)OCC(Cl)(Cl)Cl)C(O)C2O1
InChIInChI=1S/C28H36Cl3NO7Si/c1-26(2,3)40(18-12-8-6-9-13-18,19-14-10-7-11-15-19)39-24-21(32-25(34)35-17-28(29,30)31)22(33)23-20(37-24)16-36-27(4,5)38-23/h6-15,20-24,33H,16-17H2,1-5H3,(H,32,34)
InChIKeyXFAPAMREQLQIHP-UHFFFAOYSA-N
XLogP4.27
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.04
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (CID 11650311) is 2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is CC1(C)OCC2OC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(NC(=O)OCC(Cl)(Cl)Cl)C(O)C2O1.
What is the InChIKey of 2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The InChIKey is XFAPAMREQLQIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl3NO7Si/c1-26(2,3)40(18-12-8-6-9-13-18,19-14-10-7-11-15-19)39-24-21(32-25(34)35-17-28(29,30)31)22(33)23-20(37-24)16-36-27(4,5)38-23/h6-15,20-24,33H,16-17H2,1-5H3,(H,32,34).
What are the key properties of 2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate has a molecular weight of 633.04 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is sourced from PubChem (CID 11650311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).