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

C16H28O5Si — CID 11348035

IUPAC[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
SMILESCC(=O)O[C@@H]1C=CO[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12
InChIInChI=1S/C16H28O5Si/c1-11(17)20-12-8-9-18-13-10-19-22(15(2,3)4,16(5,6)7)21-14(12)13/h8-9,12-14H,10H2,1-7H3/t12-,13-,14+/m1/s1
InChIKeyWXINOKCQXHFVRH-MCIONIFRSA-N
MW328.48 g/mol
LogP3.29
Rot. Bonds1

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

[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate (PubChem CID 11348035) has the molecular formula C16H28O5Si and a molecular weight of 328.48 g/mol. Its IUPAC name is [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate.

Molecular Properties

Compound Name[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
PubChem CID11348035
Molecular FormulaC16H28O5Si
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
SMILESCC(=O)O[C@@H]1C=CO[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12
InChIInChI=1S/C16H28O5Si/c1-11(17)20-12-8-9-18-13-10-19-22(15(2,3)4,16(5,6)7)21-14(12)13/h8-9,12-14H,10H2,1-7H3/t12-,13-,14+/m1/s1
InChIKeyWXINOKCQXHFVRH-MCIONIFRSA-N
XLogP3.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.29
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,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The IUPAC name of [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate (CID 11348035) is [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate.
What is the SMILES notation for [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The canonical SMILES for [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate is CC(=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,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The InChIKey is WXINOKCQXHFVRH-MCIONIFRSA-N. The full InChI is InChI=1S/C16H28O5Si/c1-11(17)20-12-8-9-18-13-10-19-22(15(2,3)4,16(5,6)7)21-14(12)13/h8-9,12-14H,10H2,1-7H3/t12-,13-,14+/m1/s1.
What are the key properties of [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate has a molecular weight of 328.48 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate is sourced from PubChem (CID 11348035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).