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

C26H29NO6 — CID 10575587

IUPAC[(2S,3aS,4R,6R)-2-formyl-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[C@@H]1C[C@H]2[C@H](OC(=O)c3ccccc3)C[C@H](O[C@H]3CCCC[C@@H]3c3ccccc3)ON2O1
InChIInChI=1S/C26H29NO6/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/h1-6,9-12,17,20-25H,7-8,13-16H2/t20-,21+,22-,23-,24+,25+/m0/s1
InChIKeyVLFHJCLWIFFGDP-YCBFDDBMSA-N
MW451.52 g/mol
LogP4.19
Rot. Bonds6

About [(2S,3aS,4R,6R)-2-formyl-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-formyl-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 10575587) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is [(2S,3aS,4R,6R)-2-formyl-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-formyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
PubChem CID10575587
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name[(2S,3aS,4R,6R)-2-formyl-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[C@@H]1C[C@H]2[C@H](OC(=O)c3ccccc3)C[C@H](O[C@H]3CCCC[C@@H]3c3ccccc3)ON2O1
InChIInChI=1S/C26H29NO6/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/h1-6,9-12,17,20-25H,7-8,13-16H2/t20-,21+,22-,23-,24+,25+/m0/s1
InChIKeyVLFHJCLWIFFGDP-YCBFDDBMSA-N
XLogP4.19
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3aS,4R,6R)-2-formyl-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-formyl-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-formyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate (CID 10575587) is [(2S,3aS,4R,6R)-2-formyl-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-formyl-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-formyl-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[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-formyl-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 VLFHJCLWIFFGDP-YCBFDDBMSA-N. The full InChI is InChI=1S/C26H29NO6/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/h1-6,9-12,17,20-25H,7-8,13-16H2/t20-,21+,22-,23-,24+,25+/m0/s1.
What are the key properties of [(2S,3aS,4R,6R)-2-formyl-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-formyl-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 451.52 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,4R,6R)-2-formyl-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 10575587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).