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

C18H33NO7Si — CID 25149480

IUPAC[(4aR,7R,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
SMILESCC(=O)N[C@H]1C(O)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C18H33NO7Si/c1-10(20)19-13-15(24-11(2)21)14-12(25-16(13)22)9-23-27(26-14,17(3,4)5)18(6,7)8/h12-16,22H,9H2,1-8H3,(H,19,20)/t12-,13-,14-,15-,16?/m1/s1
InChIKeyLQTUMWAEIRLPCV-XIHUBIEQSA-N
MW403.55 g/mol
LogP1.60
Rot. Bonds2

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

[(4aR,7R,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate (PubChem CID 25149480) has the molecular formula C18H33NO7Si and a molecular weight of 403.55 g/mol. Its IUPAC name is [(4aR,7R,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate.

Molecular Properties

Compound Name[(4aR,7R,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
PubChem CID25149480
Molecular FormulaC18H33NO7Si
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name[(4aR,7R,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
SMILESCC(=O)N[C@H]1C(O)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C18H33NO7Si/c1-10(20)19-13-15(24-11(2)21)14-12(25-16(13)22)9-23-27(26-14,17(3,4)5)18(6,7)8/h12-16,22H,9H2,1-8H3,(H,19,20)/t12-,13-,14-,15-,16?/m1/s1
InChIKeyLQTUMWAEIRLPCV-XIHUBIEQSA-N
XLogP1.60
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7R,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The IUPAC name of [(4aR,7R,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate (CID 25149480) is [(4aR,7R,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate.
What is the SMILES notation for [(4aR,7R,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The canonical SMILES for [(4aR,7R,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate is CC(=O)N[C@H]1C(O)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(4aR,7R,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The InChIKey is LQTUMWAEIRLPCV-XIHUBIEQSA-N. The full InChI is InChI=1S/C18H33NO7Si/c1-10(20)19-13-15(24-11(2)21)14-12(25-16(13)22)9-23-27(26-14,17(3,4)5)18(6,7)8/h12-16,22H,9H2,1-8H3,(H,19,20)/t12-,13-,14-,15-,16?/m1/s1.
What are the key properties of [(4aR,7R,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
[(4aR,7R,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate has a molecular weight of 403.55 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7R,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate is sourced from PubChem (CID 25149480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).