[(6S,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] acetate

C17H32O6Si — CID 159401784

IUPAC[(6S,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] acetate
SMILESCC(=O)O[C@@H]1OC2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@H](O)C1C
InChIInChI=1S/C17H32O6Si/c1-10-13(19)14-12(22-15(10)21-11(2)18)9-20-24(23-14,16(3,4)5)17(6,7)8/h10,12-15,19H,9H2,1-8H3/t10?,12?,13-,14-,15-/m1/s1
InChIKeyLNKWTAMKSQEMFU-LKSPQZJESA-N
MW360.52 g/mol
LogP2.73
Rot. Bonds1

About [(6S,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] acetate

[(6S,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] acetate (PubChem CID 159401784) has the molecular formula C17H32O6Si and a molecular weight of 360.52 g/mol. Its IUPAC name is [(6S,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] acetate.

Molecular Properties

Compound Name[(6S,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] acetate
PubChem CID159401784
Molecular FormulaC17H32O6Si
Molecular Weight360.52 g/mol
Exact Mass360.20
IUPAC Name[(6S,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] acetate
SMILESCC(=O)O[C@@H]1OC2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@H](O)C1C
InChIInChI=1S/C17H32O6Si/c1-10-13(19)14-12(22-15(10)21-11(2)18)9-20-24(23-14,16(3,4)5)17(6,7)8/h10,12-15,19H,9H2,1-8H3/t10?,12?,13-,14-,15-/m1/s1
InChIKeyLNKWTAMKSQEMFU-LKSPQZJESA-N
XLogP2.73
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(6S,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] acetate?
The IUPAC name of [(6S,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] acetate (CID 159401784) is [(6S,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] acetate.
What is the SMILES notation for [(6S,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] acetate?
The canonical SMILES for [(6S,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] acetate is CC(=O)O[C@@H]1OC2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@H](O)C1C.
What is the InChIKey of [(6S,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] acetate?
The InChIKey is LNKWTAMKSQEMFU-LKSPQZJESA-N. The full InChI is InChI=1S/C17H32O6Si/c1-10-13(19)14-12(22-15(10)21-11(2)18)9-20-24(23-14,16(3,4)5)17(6,7)8/h10,12-15,19H,9H2,1-8H3/t10?,12?,13-,14-,15-/m1/s1.
What are the key properties of [(6S,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] acetate?
[(6S,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] acetate has a molecular weight of 360.52 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] acetate is sourced from PubChem (CID 159401784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).