trimethyl (2S,3aR,4S,5R)-4-(3-methoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate

C16H18N2O11 — CID 100892280

IUPACtrimethyl (2S,3aR,4S,5R)-4-(3-methoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate
SMILESCOC(=O)c1nocc1[C@@H]1[C@H](C(=O)OC)ON2O[C@H](C(=O)OC)C[C@]12C(=O)OC
InChIInChI=1S/C16H18N2O11/c1-23-12(19)8-5-16(15(22)26-4)9(7-6-27-17-10(7)13(20)24-2)11(14(21)25-3)29-18(16)28-8/h6,8-9,11H,5H2,1-4H3/t8-,9+,11+,16+/m0/s1
InChIKeyZCLBGQWVPOCJTJ-NUARIENTSA-N
MW414.32 g/mol
LogP-0.88
Rot. Bonds5

About trimethyl (2S,3aR,4S,5R)-4-(3-methoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate

trimethyl (2S,3aR,4S,5R)-4-(3-methoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate (PubChem CID 100892280) has the molecular formula C16H18N2O11 and a molecular weight of 414.32 g/mol. Its IUPAC name is trimethyl (2S,3aR,4S,5R)-4-(3-methoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,3aR,4S,5R)-4-(3-methoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate
PubChem CID100892280
Molecular FormulaC16H18N2O11
Molecular Weight414.32 g/mol
Exact Mass414.09
IUPAC Nametrimethyl (2S,3aR,4S,5R)-4-(3-methoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate
SMILESCOC(=O)c1nocc1[C@@H]1[C@H](C(=O)OC)ON2O[C@H](C(=O)OC)C[C@]12C(=O)OC
InChIInChI=1S/C16H18N2O11/c1-23-12(19)8-5-16(15(22)26-4)9(7-6-27-17-10(7)13(20)24-2)11(14(21)25-3)29-18(16)28-8/h6,8-9,11H,5H2,1-4H3/t8-,9+,11+,16+/m0/s1
InChIKeyZCLBGQWVPOCJTJ-NUARIENTSA-N
XLogP-0.88
TPSA152.93 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.32
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze trimethyl (2S,3aR,4S,5R)-4-(3-methoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl (2S,3aR,4S,5R)-4-(3-methoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate?
The IUPAC name of trimethyl (2S,3aR,4S,5R)-4-(3-methoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate (CID 100892280) is trimethyl (2S,3aR,4S,5R)-4-(3-methoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate.
What is the SMILES notation for trimethyl (2S,3aR,4S,5R)-4-(3-methoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate?
The canonical SMILES for trimethyl (2S,3aR,4S,5R)-4-(3-methoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate is COC(=O)c1nocc1[C@@H]1[C@H](C(=O)OC)ON2O[C@H](C(=O)OC)C[C@]12C(=O)OC.
What is the InChIKey of trimethyl (2S,3aR,4S,5R)-4-(3-methoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate?
The InChIKey is ZCLBGQWVPOCJTJ-NUARIENTSA-N. The full InChI is InChI=1S/C16H18N2O11/c1-23-12(19)8-5-16(15(22)26-4)9(7-6-27-17-10(7)13(20)24-2)11(14(21)25-3)29-18(16)28-8/h6,8-9,11H,5H2,1-4H3/t8-,9+,11+,16+/m0/s1.
What are the key properties of trimethyl (2S,3aR,4S,5R)-4-(3-methoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate?
trimethyl (2S,3aR,4S,5R)-4-(3-methoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate has a molecular weight of 414.32 g/mol, XLogP of -0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,3aR,4S,5R)-4-(3-methoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate is sourced from PubChem (CID 100892280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).