tert-butyl N-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]carbamate

C23H47NO5Si2 — CID 86751004

IUPACtert-butyl N-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]carbamate
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2C[C@@H](NC(=O)OC(C)(C)C)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C23H47NO5Si2/c1-15(2)30(16(3)4)26-14-19-12-20(24-22(25)27-23(9,10)11)13-21(19)28-31(29-30,17(5)6)18(7)8/h15-21H,12-14H2,1-11H3,(H,24,25)/t19-,20-,21+/m1/s1
InChIKeyWZWKFEQUKZQMMI-NJYVYQBISA-N
MW473.80 g/mol
LogP6.25
Rot. Bonds5

About tert-butyl N-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]carbamate

tert-butyl N-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]carbamate (PubChem CID 86751004) has the molecular formula C23H47NO5Si2 and a molecular weight of 473.80 g/mol. Its IUPAC name is tert-butyl N-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]carbamate
PubChem CID86751004
Molecular FormulaC23H47NO5Si2
Molecular Weight473.80 g/mol
Exact Mass473.30
IUPAC Nametert-butyl N-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]carbamate
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2C[C@@H](NC(=O)OC(C)(C)C)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C23H47NO5Si2/c1-15(2)30(16(3)4)26-14-19-12-20(24-22(25)27-23(9,10)11)13-21(19)28-31(29-30,17(5)6)18(7)8/h15-21H,12-14H2,1-11H3,(H,24,25)/t19-,20-,21+/m1/s1
InChIKeyWZWKFEQUKZQMMI-NJYVYQBISA-N
XLogP6.25
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.80
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]carbamate (CID 86751004) is tert-butyl N-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]carbamate is CC(C)[Si]1(C(C)C)OC[C@H]2C[C@@H](NC(=O)OC(C)(C)C)C[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of tert-butyl N-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]carbamate?
The InChIKey is WZWKFEQUKZQMMI-NJYVYQBISA-N. The full InChI is InChI=1S/C23H47NO5Si2/c1-15(2)30(16(3)4)26-14-19-12-20(24-22(25)27-23(9,10)11)13-21(19)28-31(29-30,17(5)6)18(7)8/h15-21H,12-14H2,1-11H3,(H,24,25)/t19-,20-,21+/m1/s1.
What are the key properties of tert-butyl N-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]carbamate?
tert-butyl N-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]carbamate has a molecular weight of 473.80 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]carbamate is sourced from PubChem (CID 86751004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).