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

C26H31NO6 — CID 10623556

IUPAC[(2R,3aS,4R,6R)-2-(hydroxymethyl)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-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](CO)C[C@@H]12)c1ccccc1
InChIInChI=1S/C26H31NO6/c28-17-20-15-22-24(31-26(29)19-11-5-2-6-12-19)16-25(33-27(22)32-20)30-23-14-8-7-13-21(23)18-9-3-1-4-10-18/h1-6,9-12,20-25,28H,7-8,13-17H2/t20-,21-,22+,23+,24-,25-/m1/s1
InChIKeyQJAADOOUBYVOJO-AQXIMQTBSA-N
MW453.54 g/mol
LogP3.98
Rot. Bonds6

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

[(2R,3aS,4R,6R)-2-(hydroxymethyl)-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 10623556) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is [(2R,3aS,4R,6R)-2-(hydroxymethyl)-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[(2R,3aS,4R,6R)-2-(hydroxymethyl)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
PubChem CID10623556
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name[(2R,3aS,4R,6R)-2-(hydroxymethyl)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-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](CO)C[C@@H]12)c1ccccc1
InChIInChI=1S/C26H31NO6/c28-17-20-15-22-24(31-26(29)19-11-5-2-6-12-19)16-25(33-27(22)32-20)30-23-14-8-7-13-21(23)18-9-3-1-4-10-18/h1-6,9-12,20-25,28H,7-8,13-17H2/t20-,21-,22+,23+,24-,25-/m1/s1
InChIKeyQJAADOOUBYVOJO-AQXIMQTBSA-N
XLogP3.98
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3aS,4R,6R)-2-(hydroxymethyl)-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

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 [(2R,3aS,4R,6R)-2-(hydroxymethyl)-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 [(2R,3aS,4R,6R)-2-(hydroxymethyl)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate (CID 10623556) is [(2R,3aS,4R,6R)-2-(hydroxymethyl)-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 [(2R,3aS,4R,6R)-2-(hydroxymethyl)-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 [(2R,3aS,4R,6R)-2-(hydroxymethyl)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-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](CO)C[C@@H]12)c1ccccc1.
What is the InChIKey of [(2R,3aS,4R,6R)-2-(hydroxymethyl)-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 QJAADOOUBYVOJO-AQXIMQTBSA-N. The full InChI is InChI=1S/C26H31NO6/c28-17-20-15-22-24(31-26(29)19-11-5-2-6-12-19)16-25(33-27(22)32-20)30-23-14-8-7-13-21(23)18-9-3-1-4-10-18/h1-6,9-12,20-25,28H,7-8,13-17H2/t20-,21-,22+,23+,24-,25-/m1/s1.
What are the key properties of [(2R,3aS,4R,6R)-2-(hydroxymethyl)-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate?
[(2R,3aS,4R,6R)-2-(hydroxymethyl)-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 453.54 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,4R,6R)-2-(hydroxymethyl)-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 10623556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).