methyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate

C27H31NO7 — CID 10528769

IUPACmethyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
SMILESCOC(=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/C27H31NO7/c1-31-27(30)24-16-21-23(33-26(29)19-12-6-3-7-13-19)17-25(35-28(21)34-24)32-22-15-9-8-14-20(22)18-10-4-2-5-11-18/h2-7,10-13,20-25H,8-9,14-17H2,1H3/t20-,21+,22+,23-,24-,25-/m1/s1
InChIKeyRJMMBHGTWVXPQC-YXNCVAEISA-N
MW481.55 g/mol
LogP4.16
Rot. Bonds6

About methyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate

methyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate (PubChem CID 10528769) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
PubChem CID10528769
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Namemethyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
SMILESCOC(=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/C27H31NO7/c1-31-27(30)24-16-21-23(33-26(29)19-12-6-3-7-13-19)17-25(35-28(21)34-24)32-22-15-9-8-14-20(22)18-10-4-2-5-11-18/h2-7,10-13,20-25H,8-9,14-17H2,1H3/t20-,21+,22+,23-,24-,25-/m1/s1
InChIKeyRJMMBHGTWVXPQC-YXNCVAEISA-N
XLogP4.16
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(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
methyl (2R,3aS,4R,6R)-6-butoxy-4-phenylmethoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
CID 134924650
methyl (2S,3aS,4R,6R)-6-butoxy-4-phenylmethoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
CID 134925195
methyl (2R,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
CID 10571761
tert-butyl (2S,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
CID 10577966
[(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
[(1S,2S,6R,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate
CID 10642457
dimethyl (2R,3R,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate
CID 10694251
[(2R,3R,3aR,4R,6R)-3-[dimethyl(phenyl)silyl]-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 10723448
ethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-butoxy-3-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
CID 10740152
[(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
[(2S,3aS,4R,6R)-2-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyacetyl]-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazin-4-yl] benzoate
CID 10770215

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate?
The IUPAC name of methyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate (CID 10528769) is methyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate.
What is the SMILES notation for methyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate?
The canonical SMILES for methyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate is COC(=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 methyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate?
The InChIKey is RJMMBHGTWVXPQC-YXNCVAEISA-N. The full InChI is InChI=1S/C27H31NO7/c1-31-27(30)24-16-21-23(33-26(29)19-12-6-3-7-13-19)17-25(35-28(21)34-24)32-22-15-9-8-14-20(22)18-10-4-2-5-11-18/h2-7,10-13,20-25H,8-9,14-17H2,1H3/t20-,21+,22+,23-,24-,25-/m1/s1.
What are the key properties of methyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate?
methyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate is sourced from PubChem (CID 10528769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).