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

C27H31NO6 — CID 10552135

IUPAC[(2S,3aS,4R,6R)-2-acetyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
SMILESCC(=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/C27H31NO6/c1-18(29)24-16-22-25(32-27(30)20-12-6-3-7-13-20)17-26(34-28(22)33-24)31-23-15-9-8-14-21(23)19-10-4-2-5-11-19/h2-7,10-13,21-26H,8-9,14-17H2,1H3/t21-,22+,23+,24+,25-,26-/m1/s1
InChIKeyKUJVKNXAPMMXGR-OTTFCFHKSA-N
MW465.55 g/mol
LogP4.58
Rot. Bonds6

About [(2S,3aS,4R,6R)-2-acetyl-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-acetyl-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 10552135) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is [(2S,3aS,4R,6R)-2-acetyl-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-acetyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
PubChem CID10552135
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name[(2S,3aS,4R,6R)-2-acetyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
SMILESCC(=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/C27H31NO6/c1-18(29)24-16-22-25(32-27(30)20-12-6-3-7-13-20)17-26(34-28(22)33-24)31-23-15-9-8-14-21(23)19-10-4-2-5-11-19/h2-7,10-13,21-26H,8-9,14-17H2,1H3/t21-,22+,23+,24+,25-,26-/m1/s1
InChIKeyKUJVKNXAPMMXGR-OTTFCFHKSA-N
XLogP4.58
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S,3aS,4R,6R)-2-acetyl-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-acetyl-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-acetyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate (CID 10552135) is [(2S,3aS,4R,6R)-2-acetyl-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-acetyl-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-acetyl-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(=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-acetyl-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 KUJVKNXAPMMXGR-OTTFCFHKSA-N. The full InChI is InChI=1S/C27H31NO6/c1-18(29)24-16-22-25(32-27(30)20-12-6-3-7-13-20)17-26(34-28(22)33-24)31-23-15-9-8-14-21(23)19-10-4-2-5-11-19/h2-7,10-13,21-26H,8-9,14-17H2,1H3/t21-,22+,23+,24+,25-,26-/m1/s1.
What are the key properties of [(2S,3aS,4R,6R)-2-acetyl-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-acetyl-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 465.55 g/mol, XLogP of 4.58, 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-acetyl-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 10552135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).