trimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate

C14H19NO10 — CID 124718858

IUPACtrimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate
SMILESCOC(=O)C[C@H]1[C@H]2[C@H](C(=O)OC)[C@@H](C(=O)OC)ON2O[C@H]1C(=O)OC
InChIInChI=1S/C14H19NO10/c1-20-7(16)5-6-9-8(12(17)21-2)11(14(19)23-4)25-15(9)24-10(6)13(18)22-3/h6,8-11H,5H2,1-4H3/t6-,8-,9-,10+,11-/m0/s1
InChIKeyFIJQHCWDUJPIMZ-SVIHRKJBSA-N
MW361.30 g/mol
LogP-1.40
Rot. Bonds5

About trimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate

trimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate (PubChem CID 124718858) has the molecular formula C14H19NO10 and a molecular weight of 361.30 g/mol. Its IUPAC name is trimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate
PubChem CID124718858
Molecular FormulaC14H19NO10
Molecular Weight361.30 g/mol
Exact Mass361.10
IUPAC Nametrimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate
SMILESCOC(=O)C[C@H]1[C@H]2[C@H](C(=O)OC)[C@@H](C(=O)OC)ON2O[C@H]1C(=O)OC
InChIInChI=1S/C14H19NO10/c1-20-7(16)5-6-9-8(12(17)21-2)11(14(19)23-4)25-15(9)24-10(6)13(18)22-3/h6,8-11H,5H2,1-4H3/t6-,8-,9-,10+,11-/m0/s1
InChIKeyFIJQHCWDUJPIMZ-SVIHRKJBSA-N
XLogP-1.40
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.30
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze trimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate with MolForge

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Related Compounds

trimethyl 3-(2-oxopropyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate
CID 658901
methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 11390807
methyl 2-[6-(2-methoxy-2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetate
CID 13424932
cis-methyl (1R,2S)-2-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylate
CID 91746697
trans-methyl (1S,2S)-2-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylate
CID 91746696
methyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate
CID 131860871
dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate
CID 10590396
methyl 2-hydroxy-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate
CID 122550677
dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate
CID 11265664
methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate
CID 11024000
CID 10691592
CID 10691592
methyl 2-(2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl)acetate
CID 11019560

Frequently Asked Questions

What is the IUPAC name of trimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate?
The IUPAC name of trimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate (CID 124718858) is trimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate.
What is the SMILES notation for trimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate?
The canonical SMILES for trimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate is COC(=O)C[C@H]1[C@H]2[C@H](C(=O)OC)[C@@H](C(=O)OC)ON2O[C@H]1C(=O)OC.
What is the InChIKey of trimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate?
The InChIKey is FIJQHCWDUJPIMZ-SVIHRKJBSA-N. The full InChI is InChI=1S/C14H19NO10/c1-20-7(16)5-6-9-8(12(17)21-2)11(14(19)23-4)25-15(9)24-10(6)13(18)22-3/h6,8-11H,5H2,1-4H3/t6-,8-,9-,10+,11-/m0/s1.
What are the key properties of trimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate?
trimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate has a molecular weight of 361.30 g/mol, XLogP of -1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate is sourced from PubChem (CID 124718858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).