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

C42H47NO7Si — CID 10628540

IUPAC[(2R,3S,3aS,4R,6R)-2-[dimethyl(phenyl)silyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
SMILESC[Si](C)(c1ccccc1)[C@H]1ON2O[C@@H](O[C@H]3CCCC[C@@H]3c3ccccc3)C[C@@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1C(=O)COCc1ccccc1
InChIInChI=1S/C42H47NO7Si/c1-51(2,33-23-13-6-14-24-33)42-39(35(44)29-46-28-30-17-7-3-8-18-30)40-37(48-41(45)32-21-11-5-12-22-32)27-38(49-43(40)50-42)47-36-26-16-15-25-34(36)31-19-9-4-10-20-31/h3-14,17-24,34,36-40,42H,15-16,25-29H2,1-2H3/t34-,36+,37-,38-,39-,40-,42-/m1/s1
InChIKeyIUGDGVIUINPVRB-ALOVZTMHSA-N
MW705.92 g/mol
LogP7.16
Rot. Bonds12

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

[(2R,3S,3aS,4R,6R)-2-[dimethyl(phenyl)silyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate (PubChem CID 10628540) has the molecular formula C42H47NO7Si and a molecular weight of 705.92 g/mol. Its IUPAC name is [(2R,3S,3aS,4R,6R)-2-[dimethyl(phenyl)silyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,3aS,4R,6R)-2-[dimethyl(phenyl)silyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
PubChem CID10628540
Molecular FormulaC42H47NO7Si
Molecular Weight705.92 g/mol
Exact Mass705.31
IUPAC Name[(2R,3S,3aS,4R,6R)-2-[dimethyl(phenyl)silyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
SMILESC[Si](C)(c1ccccc1)[C@H]1ON2O[C@@H](O[C@H]3CCCC[C@@H]3c3ccccc3)C[C@@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1C(=O)COCc1ccccc1
InChIInChI=1S/C42H47NO7Si/c1-51(2,33-23-13-6-14-24-33)42-39(35(44)29-46-28-30-17-7-3-8-18-30)40-37(48-41(45)32-21-11-5-12-22-32)27-38(49-43(40)50-42)47-36-26-16-15-25-34(36)31-19-9-4-10-20-31/h3-14,17-24,34,36-40,42H,15-16,25-29H2,1-2H3/t34-,36+,37-,38-,39-,40-,42-/m1/s1
InChIKeyIUGDGVIUINPVRB-ALOVZTMHSA-N
XLogP7.16
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.92
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,3aS,4R,6R)-2-[dimethyl(phenyl)silyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3-(2-phenylmethoxyacetyl)-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 [(2R,3S,3aS,4R,6R)-2-[dimethyl(phenyl)silyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
The IUPAC name of [(2R,3S,3aS,4R,6R)-2-[dimethyl(phenyl)silyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate (CID 10628540) is [(2R,3S,3aS,4R,6R)-2-[dimethyl(phenyl)silyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate.
What is the SMILES notation for [(2R,3S,3aS,4R,6R)-2-[dimethyl(phenyl)silyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
The canonical SMILES for [(2R,3S,3aS,4R,6R)-2-[dimethyl(phenyl)silyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate is C[Si](C)(c1ccccc1)[C@H]1ON2O[C@@H](O[C@H]3CCCC[C@@H]3c3ccccc3)C[C@@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1C(=O)COCc1ccccc1.
What is the InChIKey of [(2R,3S,3aS,4R,6R)-2-[dimethyl(phenyl)silyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
The InChIKey is IUGDGVIUINPVRB-ALOVZTMHSA-N. The full InChI is InChI=1S/C42H47NO7Si/c1-51(2,33-23-13-6-14-24-33)42-39(35(44)29-46-28-30-17-7-3-8-18-30)40-37(48-41(45)32-21-11-5-12-22-32)27-38(49-43(40)50-42)47-36-26-16-15-25-34(36)31-19-9-4-10-20-31/h3-14,17-24,34,36-40,42H,15-16,25-29H2,1-2H3/t34-,36+,37-,38-,39-,40-,42-/m1/s1.
What are the key properties of [(2R,3S,3aS,4R,6R)-2-[dimethyl(phenyl)silyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
[(2R,3S,3aS,4R,6R)-2-[dimethyl(phenyl)silyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate has a molecular weight of 705.92 g/mol, XLogP of 7.16, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aS,4R,6R)-2-[dimethyl(phenyl)silyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate is sourced from PubChem (CID 10628540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).