3a-O,5-O-diethyl 2-O-methyl (2R,3aR,4R,5R)-4-(3-ethoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate

C19H24N2O11 — CID 40884947

IUPAC3a-O,5-O-diethyl 2-O-methyl (2R,3aR,4R,5R)-4-(3-ethoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate
SMILESCCOC(=O)c1nocc1[C@H]1[C@H](C(=O)OCC)ON2O[C@@H](C(=O)OC)C[C@]12C(=O)OCC
InChIInChI=1S/C19H24N2O11/c1-5-27-16(23)13-10(9-30-20-13)12-14(17(24)28-6-2)32-21-19(12,18(25)29-7-3)8-11(31-21)15(22)26-4/h9,11-12,14H,5-8H2,1-4H3/t11-,12+,14-,19-/m1/s1
InChIKeySBTBNFZVHDLLHC-NMRSOGARSA-N
MW456.40 g/mol
LogP0.29
Rot. Bonds8

About 3a-O,5-O-diethyl 2-O-methyl (2R,3aR,4R,5R)-4-(3-ethoxycarbonyl-1,2-oxazol-4-yl)-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,3aR,4R,5R)-4-(3-ethoxycarbonyl-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 40884947) has the molecular formula C19H24N2O11 and a molecular weight of 456.40 g/mol. Its IUPAC name is 3a-O,5-O-diethyl 2-O-methyl (2R,3aR,4R,5R)-4-(3-ethoxycarbonyl-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 Name3a-O,5-O-diethyl 2-O-methyl (2R,3aR,4R,5R)-4-(3-ethoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate
PubChem CID40884947
Molecular FormulaC19H24N2O11
Molecular Weight456.40 g/mol
Exact Mass456.14
IUPAC Name3a-O,5-O-diethyl 2-O-methyl (2R,3aR,4R,5R)-4-(3-ethoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate
SMILESCCOC(=O)c1nocc1[C@H]1[C@H](C(=O)OCC)ON2O[C@@H](C(=O)OC)C[C@]12C(=O)OCC
InChIInChI=1S/C19H24N2O11/c1-5-27-16(23)13-10(9-30-20-13)12-14(17(24)28-6-2)32-21-19(12,18(25)29-7-3)8-11(31-21)15(22)26-4/h9,11-12,14H,5-8H2,1-4H3/t11-,12+,14-,19-/m1/s1
InChIKeySBTBNFZVHDLLHC-NMRSOGARSA-N
XLogP0.29
TPSA152.93 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3a-O,5-O-diethyl 2-O-methyl (2R,3aR,4R,5R)-4-(3-ethoxycarbonyl-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 3a-O,5-O-diethyl 2-O-methyl (2R,3aR,4R,5R)-4-(3-ethoxycarbonyl-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 3a-O,5-O-diethyl 2-O-methyl (2R,3aR,4R,5R)-4-(3-ethoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate (CID 40884947) is 3a-O,5-O-diethyl 2-O-methyl (2R,3aR,4R,5R)-4-(3-ethoxycarbonyl-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 3a-O,5-O-diethyl 2-O-methyl (2R,3aR,4R,5R)-4-(3-ethoxycarbonyl-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 3a-O,5-O-diethyl 2-O-methyl (2R,3aR,4R,5R)-4-(3-ethoxycarbonyl-1,2-oxazol-4-yl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate is CCOC(=O)c1nocc1[C@H]1[C@H](C(=O)OCC)ON2O[C@@H](C(=O)OC)C[C@]12C(=O)OCC.
What is the InChIKey of 3a-O,5-O-diethyl 2-O-methyl (2R,3aR,4R,5R)-4-(3-ethoxycarbonyl-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 SBTBNFZVHDLLHC-NMRSOGARSA-N. The full InChI is InChI=1S/C19H24N2O11/c1-5-27-16(23)13-10(9-30-20-13)12-14(17(24)28-6-2)32-21-19(12,18(25)29-7-3)8-11(31-21)15(22)26-4/h9,11-12,14H,5-8H2,1-4H3/t11-,12+,14-,19-/m1/s1.
What are the key properties of 3a-O,5-O-diethyl 2-O-methyl (2R,3aR,4R,5R)-4-(3-ethoxycarbonyl-1,2-oxazol-4-yl)-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,3aR,4R,5R)-4-(3-ethoxycarbonyl-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 456.40 g/mol, XLogP of 0.29, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-O,5-O-diethyl 2-O-methyl (2R,3aR,4R,5R)-4-(3-ethoxycarbonyl-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 40884947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).