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

C29H38Cl3NO6Si — CID 91408933

About 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

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 (PubChem CID 91408933) has the molecular formula C29H38Cl3NO6Si and a molecular weight of 631.07 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91408933
• Molecular Formula: C29H38Cl3NO6Si
• Molecular Weight: 631.07 g/mol
• Exact Mass: 629.15
• IUPAC Name: 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
• SMILES: C[C@@H]1C(NC(=O)OCC(Cl)(Cl)Cl)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC2COC(C)(C)O[C@H]21
• InChI: InChI=1S/C29H38Cl3NO6Si/c1-19-23(33-26(34)35-18-29(30,31)32)25(37-22-17-36-28(5,6)38-24(19)22)39-40(27(2,3)4,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19,22-25H,17-18H2,1-6H3,(H,33,34)/t19-,22?,23?,24+,25+/m1/s1
• InChIKey: QNEWXBISRWEMAW-VEYYBMCUSA-N
• XLogP: 5.54
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.07
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H]1C(NC(=O)OCC(Cl)(Cl)Cl)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC2COC(C)(C)O[C@H]21.

What is the InChIKey of 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?

The InChIKey is QNEWXBISRWEMAW-VEYYBMCUSA-N. The full InChI is InChI=1S/C29H38Cl3NO6Si/c1-19-23(33-26(34)35-18-29(30,31)32)25(37-22-17-36-28(5,6)38-24(19)22)39-40(27(2,3)4,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19,22-25H,17-18H2,1-6H3,(H,33,34)/t19-,22?,23?,24+,25+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 631.07 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 91408933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).