[(4aR,8R,8aR)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] propanoate

C17H30O5Si — CID 25191947

IUPAC[(4aR,8R,8aR)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] propanoate
SMILESCCC(=O)O[C@@H]1C=CO[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]12
InChIInChI=1S/C17H30O5Si/c1-8-14(18)21-12-9-10-19-13-11-20-23(16(2,3)4,17(5,6)7)22-15(12)13/h9-10,12-13,15H,8,11H2,1-7H3/t12-,13-,15-/m1/s1
InChIKeyOQXGJEYVFFXSBA-UMVBOHGHSA-N
MW342.51 g/mol
LogP3.68
Rot. Bonds2

About [(4aR,8R,8aR)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] propanoate

[(4aR,8R,8aR)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] propanoate (PubChem CID 25191947) has the molecular formula C17H30O5Si and a molecular weight of 342.51 g/mol. Its IUPAC name is [(4aR,8R,8aR)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] propanoate.

Molecular Properties

Compound Name[(4aR,8R,8aR)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] propanoate
PubChem CID25191947
Molecular FormulaC17H30O5Si
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Name[(4aR,8R,8aR)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] propanoate
SMILESCCC(=O)O[C@@H]1C=CO[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]12
InChIInChI=1S/C17H30O5Si/c1-8-14(18)21-12-9-10-19-13-11-20-23(16(2,3)4,17(5,6)7)22-15(12)13/h9-10,12-13,15H,8,11H2,1-7H3/t12-,13-,15-/m1/s1
InChIKeyOQXGJEYVFFXSBA-UMVBOHGHSA-N
XLogP3.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8R,8aR)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] propanoate?
The IUPAC name of [(4aR,8R,8aR)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] propanoate (CID 25191947) is [(4aR,8R,8aR)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] propanoate.
What is the SMILES notation for [(4aR,8R,8aR)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] propanoate?
The canonical SMILES for [(4aR,8R,8aR)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] propanoate is CCC(=O)O[C@@H]1C=CO[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]12.
What is the InChIKey of [(4aR,8R,8aR)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] propanoate?
The InChIKey is OQXGJEYVFFXSBA-UMVBOHGHSA-N. The full InChI is InChI=1S/C17H30O5Si/c1-8-14(18)21-12-9-10-19-13-11-20-23(16(2,3)4,17(5,6)7)22-15(12)13/h9-10,12-13,15H,8,11H2,1-7H3/t12-,13-,15-/m1/s1.
What are the key properties of [(4aR,8R,8aR)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] propanoate?
[(4aR,8R,8aR)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] propanoate has a molecular weight of 342.51 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8R,8aR)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] propanoate is sourced from PubChem (CID 25191947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).