dimethyl (2R,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate

C18H23NO7 — CID 10761328

IUPACdimethyl (2R,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate
SMILESCCO[C@@H]1C[C@H](c2ccccc2)[C@H]2[C@H](C(=O)OC)[C@H](C(=O)OC)ON2O1
InChIInChI=1S/C18H23NO7/c1-4-24-13-10-12(11-8-6-5-7-9-11)15-14(17(20)22-2)16(18(21)23-3)26-19(15)25-13/h5-9,12-16H,4,10H2,1-3H3/t12-,13+,14+,15+,16-/m1/s1
InChIKeyOEWHJNNPLBTTHP-OLMNGRFOSA-N
MW365.38 g/mol
LogP1.41
Rot. Bonds5

About dimethyl (2R,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate

dimethyl (2R,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate (PubChem CID 10761328) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is dimethyl (2R,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate
PubChem CID10761328
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Namedimethyl (2R,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate
SMILESCCO[C@@H]1C[C@H](c2ccccc2)[C@H]2[C@H](C(=O)OC)[C@H](C(=O)OC)ON2O1
InChIInChI=1S/C18H23NO7/c1-4-24-13-10-12(11-8-6-5-7-9-11)15-14(17(20)22-2)16(18(21)23-3)26-19(15)25-13/h5-9,12-16H,4,10H2,1-3H3/t12-,13+,14+,15+,16-/m1/s1
InChIKeyOEWHJNNPLBTTHP-OLMNGRFOSA-N
XLogP1.41
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl (2R,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate?
The IUPAC name of dimethyl (2R,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate (CID 10761328) is dimethyl (2R,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-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,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate is CCO[C@@H]1C[C@H](c2ccccc2)[C@H]2[C@H](C(=O)OC)[C@H](C(=O)OC)ON2O1.
What is the InChIKey of dimethyl (2R,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate?
The InChIKey is OEWHJNNPLBTTHP-OLMNGRFOSA-N. The full InChI is InChI=1S/C18H23NO7/c1-4-24-13-10-12(11-8-6-5-7-9-11)15-14(17(20)22-2)16(18(21)23-3)26-19(15)25-13/h5-9,12-16H,4,10H2,1-3H3/t12-,13+,14+,15+,16-/m1/s1.
What are the key properties of dimethyl (2R,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate?
dimethyl (2R,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate has a molecular weight of 365.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate is sourced from PubChem (CID 10761328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).