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

C21H29NO7 — CID 10740152

IUPACethyl (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
SMILESCCCCO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@H](C)[C@@H](C(=O)OCC)ON2O1
InChIInChI=1S/C21H29NO7/c1-4-6-12-26-17-13-16(27-20(23)15-10-8-7-9-11-15)18-14(3)19(21(24)25-5-2)29-22(18)28-17/h7-11,14,16-19H,4-6,12-13H2,1-3H3/t14-,16-,17-,18+,19+/m1/s1
InChIKeyIMCLJFGDFMNZRQ-DBDQLMEASA-N
MW407.46 g/mol
LogP2.87
Rot. Bonds8

About 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

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 (PubChem CID 10740152) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID10740152
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Nameethyl (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
SMILESCCCCO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@H](C)[C@@H](C(=O)OCC)ON2O1
InChIInChI=1S/C21H29NO7/c1-4-6-12-26-17-13-16(27-20(23)15-10-8-7-9-11-15)18-14(3)19(21(24)25-5-2)29-22(18)28-17/h7-11,14,16-19H,4-6,12-13H2,1-3H3/t14-,16-,17-,18+,19+/m1/s1
InChIKeyIMCLJFGDFMNZRQ-DBDQLMEASA-N
XLogP2.87
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
CID 10528769
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
[(1S,2S,6R,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate
CID 10642457
ethyl (2R,3R,3aS,4R,6R)-4-benzoyloxy-6-butoxy-2-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate
CID 10645080
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
[(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate
CID 10808698
[(2S,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 10837381
dimethyl (2S,3S,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 11797230

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@H](C)[C@@H](C(=O)OCC)ON2O1.
What is the InChIKey of 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?
The InChIKey is IMCLJFGDFMNZRQ-DBDQLMEASA-N. The full InChI is InChI=1S/C21H29NO7/c1-4-6-12-26-17-13-16(27-20(23)15-10-8-7-9-11-15)18-14(3)19(21(24)25-5-2)29-22(18)28-17/h7-11,14,16-19H,4-6,12-13H2,1-3H3/t14-,16-,17-,18+,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 407.46 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10740152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).