[(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate

C35H49NO7Si — CID 10770215

IUPAC[(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
SMILESCC(C)C(C)(C)[Si](C)(C)OCC(=O)[C@@H]1C[C@H]2[C@H](OC(=O)c3ccccc3)C[C@H](O[C@H]3CCCC[C@@H]3c3ccccc3)ON2O1
InChIInChI=1S/C35H49NO7Si/c1-24(2)35(3,4)44(5,6)39-23-29(37)32-21-28-31(41-34(38)26-17-11-8-12-18-26)22-33(43-36(28)42-32)40-30-20-14-13-19-27(30)25-15-9-7-10-16-25/h7-12,15-18,24,27-28,30-33H,13-14,19-23H2,1-6H3/t27-,28+,30+,31-,32+,33-/m1/s1
InChIKeyNJLYMGBZVUPNLM-JIIFBTGUSA-N
MW623.86 g/mol
LogP7.22
Rot. Bonds11

About [(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate

[(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate (PubChem CID 10770215) has the molecular formula C35H49NO7Si and a molecular weight of 623.86 g/mol. Its IUPAC name is [(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
PubChem CID10770215
Molecular FormulaC35H49NO7Si
Molecular Weight623.86 g/mol
Exact Mass623.33
IUPAC Name[(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
SMILESCC(C)C(C)(C)[Si](C)(C)OCC(=O)[C@@H]1C[C@H]2[C@H](OC(=O)c3ccccc3)C[C@H](O[C@H]3CCCC[C@@H]3c3ccccc3)ON2O1
InChIInChI=1S/C35H49NO7Si/c1-24(2)35(3,4)44(5,6)39-23-29(37)32-21-28-31(41-34(38)26-17-11-8-12-18-26)22-33(43-36(28)42-32)40-30-20-14-13-19-27(30)25-15-9-7-10-16-25/h7-12,15-18,24,27-28,30-33H,13-14,19-23H2,1-6H3/t27-,28+,30+,31-,32+,33-/m1/s1
InChIKeyNJLYMGBZVUPNLM-JIIFBTGUSA-N
XLogP7.22
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.86
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
The IUPAC name of [(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate (CID 10770215) is [(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate.
What is the SMILES notation for [(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
The canonical SMILES for [(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate is CC(C)C(C)(C)[Si](C)(C)OCC(=O)[C@@H]1C[C@H]2[C@H](OC(=O)c3ccccc3)C[C@H](O[C@H]3CCCC[C@@H]3c3ccccc3)ON2O1.
What is the InChIKey of [(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
The InChIKey is NJLYMGBZVUPNLM-JIIFBTGUSA-N. The full InChI is InChI=1S/C35H49NO7Si/c1-24(2)35(3,4)44(5,6)39-23-29(37)32-21-28-31(41-34(38)26-17-11-8-12-18-26)22-33(43-36(28)42-32)40-30-20-14-13-19-27(30)25-15-9-7-10-16-25/h7-12,15-18,24,27-28,30-33H,13-14,19-23H2,1-6H3/t27-,28+,30+,31-,32+,33-/m1/s1.
What are the key properties of [(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
[(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate has a molecular weight of 623.86 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate is sourced from PubChem (CID 10770215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).