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

C35H55Cl3N2O8Si2 — CID 68999078

IUPAC2-[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
SMILESCC(C)(C)[Si](OCCN)(c1ccccc1)c1ccccc1.CC1(C)OC[C@H]2O[C@H](O)[C@](CC[Si](C)(C)C)(NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C18H25NOSi.C17H30Cl3NO7Si/c1-18(2,3)21(20-15-14-19,16-10-6-4-7-11-16)17-12-8-5-9-13-17;1-15(2)26-8-10-11(28-15)12(22)16(13(23)27-10,6-7-29(3,4)5)21-14(24)25-9-17(18,19)20/h4-13H,14-15,19H2,1-3H3;10-13,22-23H,6-9H2,1-5H3,(H,21,24)/t;10-,11-,12+,13+,16-/m.1/s1
InChIKeyJVXUIMNYXDPHFA-LNADRQHOSA-N
MW794.36 g/mol
LogP5.30
Rot. Bonds10

About 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

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 (PubChem CID 68999078) has the molecular formula C35H55Cl3N2O8Si2 and a molecular weight of 794.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID68999078
Molecular FormulaC35H55Cl3N2O8Si2
Molecular Weight794.36 g/mol
Exact Mass792.26
IUPAC Name2-[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
SMILESCC(C)(C)[Si](OCCN)(c1ccccc1)c1ccccc1.CC1(C)OC[C@H]2O[C@H](O)[C@](CC[Si](C)(C)C)(NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C18H25NOSi.C17H30Cl3NO7Si/c1-18(2,3)21(20-15-14-19,16-10-6-4-7-11-16)17-12-8-5-9-13-17;1-15(2)26-8-10-11(28-15)12(22)16(13(23)27-10,6-7-29(3,4)5)21-14(24)25-9-17(18,19)20/h4-13H,14-15,19H2,1-3H3;10-13,22-23H,6-9H2,1-5H3,(H,21,24)/t;10-,11-,12+,13+,16-/m.1/s1
InChIKeyJVXUIMNYXDPHFA-LNADRQHOSA-N
XLogP5.30
TPSA141.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.36
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)[Si](OCCN)(c1ccccc1)c1ccccc1.CC1(C)OC[C@H]2O[C@H](O)[C@](CC[Si](C)(C)C)(NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)[C@@H]2O1.
What is the InChIKey of 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?
The InChIKey is JVXUIMNYXDPHFA-LNADRQHOSA-N. The full InChI is InChI=1S/C18H25NOSi.C17H30Cl3NO7Si/c1-18(2,3)21(20-15-14-19,16-10-6-4-7-11-16)17-12-8-5-9-13-17;1-15(2)26-8-10-11(28-15)12(22)16(13(23)27-10,6-7-29(3,4)5)21-14(24)25-9-17(18,19)20/h4-13H,14-15,19H2,1-3H3;10-13,22-23H,6-9H2,1-5H3,(H,21,24)/t;10-,11-,12+,13+,16-/m.1/s1.
What are the key properties of 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?
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 has a molecular weight of 794.36 g/mol, XLogP of 5.30, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68999078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).