3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate

C16H23NO9 — CID 7376344

IUPAC3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate
SMILESCCOC(=O)[C@H]1ON2O[C@@H](C(=O)OC)C[C@@]2(C(=O)OCC)[C@H]1CC(C)=O
InChIInChI=1S/C16H23NO9/c1-5-23-14(20)12-10(7-9(3)18)16(15(21)24-6-2)8-11(13(19)22-4)25-17(16)26-12/h10-12H,5-8H2,1-4H3/t10-,11+,12-,16-/m0/s1
InChIKeyPBEXUCOCTXUUFC-BUWBCJGYSA-N
MW373.36 g/mol
LogP-0.06
Rot. Bonds7

About 3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate

3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate (PubChem CID 7376344) has the molecular formula C16H23NO9 and a molecular weight of 373.36 g/mol. Its IUPAC name is 3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate.

Molecular Properties

Compound Name3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate
PubChem CID7376344
Molecular FormulaC16H23NO9
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Name3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate
SMILESCCOC(=O)[C@H]1ON2O[C@@H](C(=O)OC)C[C@@]2(C(=O)OCC)[C@H]1CC(C)=O
InChIInChI=1S/C16H23NO9/c1-5-23-14(20)12-10(7-9(3)18)16(15(21)24-6-2)8-11(13(19)22-4)25-17(16)26-12/h10-12H,5-8H2,1-4H3/t10-,11+,12-,16-/m0/s1
InChIKeyPBEXUCOCTXUUFC-BUWBCJGYSA-N
XLogP-0.06
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-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 3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate?
The IUPAC name of 3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate (CID 7376344) is 3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate.
What is the SMILES notation for 3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate?
The canonical SMILES for 3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate is CCOC(=O)[C@H]1ON2O[C@@H](C(=O)OC)C[C@@]2(C(=O)OCC)[C@H]1CC(C)=O.
What is the InChIKey of 3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate?
The InChIKey is PBEXUCOCTXUUFC-BUWBCJGYSA-N. The full InChI is InChI=1S/C16H23NO9/c1-5-23-14(20)12-10(7-9(3)18)16(15(21)24-6-2)8-11(13(19)22-4)25-17(16)26-12/h10-12H,5-8H2,1-4H3/t10-,11+,12-,16-/m0/s1.
What are the key properties of 3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate?
3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate has a molecular weight of 373.36 g/mol, XLogP of -0.06, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate is sourced from PubChem (CID 7376344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).