2,2,2-trichloroethyl N-[(Z,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate

C30H40Cl3NO5Si — CID 177429815

IUPAC2,2,2-trichloroethyl N-[(Z,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate
SMILESCC/C=C\[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H]1OC(C)(C)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H40Cl3NO5Si/c1-7-8-19-24(34-27(35)36-21-30(31,32)33)26-25(38-29(5,6)39-26)20-37-40(28(2,3)4,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h8-19,24-26H,7,20-21H2,1-6H3,(H,34,35)/b19-8-/t24-,25+,26+/m0/s1
InChIKeyOUVXYTBCDLGLIY-TTZRVPDRSA-N
MW629.10 g/mol
LogP6.51
Rot. Bonds10

About 2,2,2-trichloroethyl N-[(Z,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate

2,2,2-trichloroethyl N-[(Z,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate (PubChem CID 177429815) has the molecular formula C30H40Cl3NO5Si and a molecular weight of 629.10 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(Z,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(Z,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate
PubChem CID177429815
Molecular FormulaC30H40Cl3NO5Si
Molecular Weight629.10 g/mol
Exact Mass627.17
IUPAC Name2,2,2-trichloroethyl N-[(Z,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate
SMILESCC/C=C\[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H]1OC(C)(C)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H40Cl3NO5Si/c1-7-8-19-24(34-27(35)36-21-30(31,32)33)26-25(38-29(5,6)39-26)20-37-40(28(2,3)4,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h8-19,24-26H,7,20-21H2,1-6H3,(H,34,35)/b19-8-/t24-,25+,26+/m0/s1
InChIKeyOUVXYTBCDLGLIY-TTZRVPDRSA-N
XLogP6.51
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.10
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(Z,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(Z,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate (CID 177429815) is 2,2,2-trichloroethyl N-[(Z,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(Z,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(Z,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate is CC/C=C\[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H]1OC(C)(C)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 2,2,2-trichloroethyl N-[(Z,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate?
The InChIKey is OUVXYTBCDLGLIY-TTZRVPDRSA-N. The full InChI is InChI=1S/C30H40Cl3NO5Si/c1-7-8-19-24(34-27(35)36-21-30(31,32)33)26-25(38-29(5,6)39-26)20-37-40(28(2,3)4,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h8-19,24-26H,7,20-21H2,1-6H3,(H,34,35)/b19-8-/t24-,25+,26+/m0/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(Z,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate?
2,2,2-trichloroethyl N-[(Z,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate has a molecular weight of 629.10 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(Z,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate is sourced from PubChem (CID 177429815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).