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

C21H27NO9 — CID 10694251

IUPACdimethyl (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
SMILESCCCCO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@H](C(=O)OC)[C@H](C(=O)OC)ON2O1
InChIInChI=1S/C21H27NO9/c1-4-5-11-28-15-12-14(29-19(23)13-9-7-6-8-10-13)17-16(20(24)26-2)18(21(25)27-3)31-22(17)30-15/h6-10,14-18H,4-5,11-12H2,1-3H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyQPKRATFHMXWHOM-DUQPFJRNSA-N
MW437.45 g/mol
LogP1.64
Rot. Bonds8

About 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

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 (PubChem CID 10694251) has the molecular formula C21H27NO9 and a molecular weight of 437.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID10694251
Molecular FormulaC21H27NO9
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Namedimethyl (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
SMILESCCCCO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@H](C(=O)OC)[C@H](C(=O)OC)ON2O1
InChIInChI=1S/C21H27NO9/c1-4-5-11-28-15-12-14(29-19(23)13-9-7-6-8-10-13)17-16(20(24)26-2)18(21(25)27-3)31-22(17)30-15/h6-10,14-18H,4-5,11-12H2,1-3H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyQPKRATFHMXWHOM-DUQPFJRNSA-N
XLogP1.64
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
[(1S,2R,6S,10R,12R)-10-butoxy-5,7,9-trioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-yl] benzoate
CID 10808698
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
ethyl (2S,3R,3aS,4R,6R)-2-acetyloxy-4-benzoyloxy-6-butoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-3-carboxylate
CID 11797848
tert-butyl (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 11800193

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@H](C(=O)OC)[C@H](C(=O)OC)ON2O1.
What is the InChIKey of 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?
The InChIKey is QPKRATFHMXWHOM-DUQPFJRNSA-N. The full InChI is InChI=1S/C21H27NO9/c1-4-5-11-28-15-12-14(29-19(23)13-9-7-6-8-10-13)17-16(20(24)26-2)18(21(25)27-3)31-22(17)30-15/h6-10,14-18H,4-5,11-12H2,1-3H3/t14-,15-,16-,17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 437.45 g/mol, XLogP of 1.64, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10694251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).