2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]carbamate

C31H46Cl3NO7Si2 — CID 11399829

IUPAC2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C31H46Cl3NO7Si2/c1-29(2,3)43(7,8)42-27-24(35-28(38)39-20-31(32,33)34)26(37)25(36)23(41-27)19-40-44(30(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-27,36-37H,19-20H2,1-8H3,(H,35,38)/t23-,24-,25-,26-,27+/m1/s1
InChIKeyOUMKYWVSBSZWRO-ACFIUOAZSA-N
MW707.24 g/mol
LogP5.50
Rot. Bonds9

About 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]carbamate

2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]carbamate (PubChem CID 11399829) has the molecular formula C31H46Cl3NO7Si2 and a molecular weight of 707.24 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]carbamate
PubChem CID11399829
Molecular FormulaC31H46Cl3NO7Si2
Molecular Weight707.24 g/mol
Exact Mass705.19
IUPAC Name2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C31H46Cl3NO7Si2/c1-29(2,3)43(7,8)42-27-24(35-28(38)39-20-31(32,33)34)26(37)25(36)23(41-27)19-40-44(30(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-27,36-37H,19-20H2,1-8H3,(H,35,38)/t23-,24-,25-,26-,27+/m1/s1
InChIKeyOUMKYWVSBSZWRO-ACFIUOAZSA-N
XLogP5.50
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.24
LogP ≤ 55.50
H-Bond Donors ≤ 53
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-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]carbamate with MolForge

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Related Compounds

TfaNH(-2d)[TBDPS(-6)]a-Glc1Me
CID 101248139
2,2,2-trichloroethyl N-[(4aR,6R,7R,8R,8aS)-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 11520161
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
TrocNH(-2d)Hex-O-TBDPS
CID 11678766
TrocNH(-2d)Hex3Ac4Ac6Ac-O-TBDPS
CID 11679278
2,2,2-trichloroethyl N-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 58890129
2,2,2-trichloroethyl N-[(6S,8R,8aR)-6-[tert-butyl(diphenyl)silyl]oxy-2,2,8-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 60040042
2,2,2-trichloroethyl N-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 68318378
2,2,2-trichloroethyl N-[8-hydroxy-6-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 68329671
2-[tert-butyl(diphenyl)silyl]oxyethanamine;2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-7-(2-trimethylsilylethyl)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 68999078
2,2,2-trichloroethyl N-[(2S,4R,5S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 89974343
2,2,2-trichloroethyl N-[(6S,8R,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2,2,8-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 91408933

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]carbamate (CID 11399829) is 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]carbamate is CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]carbamate?
The InChIKey is OUMKYWVSBSZWRO-ACFIUOAZSA-N. The full InChI is InChI=1S/C31H46Cl3NO7Si2/c1-29(2,3)43(7,8)42-27-24(35-28(38)39-20-31(32,33)34)26(37)25(36)23(41-27)19-40-44(30(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-27,36-37H,19-20H2,1-8H3,(H,35,38)/t23-,24-,25-,26-,27+/m1/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]carbamate?
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]carbamate has a molecular weight of 707.24 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]carbamate is sourced from PubChem (CID 11399829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).