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

C34H37NO7 — CID 10769410

IUPAC[(2S,3aS,4R,6R)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
SMILESO=C(O[C@@H]1C[C@H](O[C@H]2CCCC[C@@H]2c2ccccc2)ON2O[C@H](C(=O)COCc3ccccc3)C[C@@H]12)c1ccccc1
InChIInChI=1S/C34H37NO7/c36-29(23-38-22-24-12-4-1-5-13-24)32-20-28-31(40-34(37)26-16-8-3-9-17-26)21-33(42-35(28)41-32)39-30-19-11-10-18-27(30)25-14-6-2-7-15-25/h1-9,12-17,27-28,30-33H,10-11,18-23H2/t27-,28+,30+,31-,32+,33-/m1/s1
InChIKeySOJNIKLDSSZJLT-JIIFBTGUSA-N
MW571.67 g/mol
LogP5.78
Rot. Bonds10

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

[(2S,3aS,4R,6R)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate (PubChem CID 10769410) has the molecular formula C34H37NO7 and a molecular weight of 571.67 g/mol. Its IUPAC name is [(2S,3aS,4R,6R)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2-(2-phenylmethoxyacetyl)-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)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
PubChem CID10769410
Molecular FormulaC34H37NO7
Molecular Weight571.67 g/mol
Exact Mass571.26
IUPAC Name[(2S,3aS,4R,6R)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
SMILESO=C(O[C@@H]1C[C@H](O[C@H]2CCCC[C@@H]2c2ccccc2)ON2O[C@H](C(=O)COCc3ccccc3)C[C@@H]12)c1ccccc1
InChIInChI=1S/C34H37NO7/c36-29(23-38-22-24-12-4-1-5-13-24)32-20-28-31(40-34(37)26-16-8-3-9-17-26)21-33(42-35(28)41-32)39-30-19-11-10-18-27(30)25-14-6-2-7-15-25/h1-9,12-17,27-28,30-33H,10-11,18-23H2/t27-,28+,30+,31-,32+,33-/m1/s1
InChIKeySOJNIKLDSSZJLT-JIIFBTGUSA-N
XLogP5.78
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,4R,6R)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2-(2-phenylmethoxyacetyl)-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)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate (CID 10769410) is [(2S,3aS,4R,6R)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2-(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 [(2S,3aS,4R,6R)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2-(2-phenylmethoxyacetyl)-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)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate is O=C(O[C@@H]1C[C@H](O[C@H]2CCCC[C@@H]2c2ccccc2)ON2O[C@H](C(=O)COCc3ccccc3)C[C@@H]12)c1ccccc1.
What is the InChIKey of [(2S,3aS,4R,6R)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
The InChIKey is SOJNIKLDSSZJLT-JIIFBTGUSA-N. The full InChI is InChI=1S/C34H37NO7/c36-29(23-38-22-24-12-4-1-5-13-24)32-20-28-31(40-34(37)26-16-8-3-9-17-26)21-33(42-35(28)41-32)39-30-19-11-10-18-27(30)25-14-6-2-7-15-25/h1-9,12-17,27-28,30-33H,10-11,18-23H2/t27-,28+,30+,31-,32+,33-/m1/s1.
What are the key properties of [(2S,3aS,4R,6R)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
[(2S,3aS,4R,6R)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate has a molecular weight of 571.67 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,4R,6R)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2-(2-phenylmethoxyacetyl)-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate is sourced from PubChem (CID 10769410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).