2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylic acid

C20H25NO13 — CID 176889532

IUPAC2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylic acid
SMILESC=CCC1(C(=O)O)CC2OC(=O)N(C(=O)O)C2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C20H25NO13/c1-5-6-20(17(25)26)7-12-14(21(18(27)28)19(29)33-12)16(34-20)15(32-11(4)24)13(31-10(3)23)8-30-9(2)22/h5,12-16H,1,6-8H2,2-4H3,(H,25,26)(H,27,28)/t12?,13-,14?,15-,16?,20?/m1/s1
InChIKeyUGNKENIBKSTDOT-IHDWVUFWSA-N
MW487.41 g/mol
LogP0.47
Rot. Bonds9

About 2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylic acid

2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylic acid (PubChem CID 176889532) has the molecular formula C20H25NO13 and a molecular weight of 487.41 g/mol. Its IUPAC name is 2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylic acid.

Molecular Properties

Compound Name2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylic acid
PubChem CID176889532
Molecular FormulaC20H25NO13
Molecular Weight487.41 g/mol
Exact Mass487.13
IUPAC Name2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylic acid
SMILESC=CCC1(C(=O)O)CC2OC(=O)N(C(=O)O)C2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C20H25NO13/c1-5-6-20(17(25)26)7-12-14(21(18(27)28)19(29)33-12)16(34-20)15(32-11(4)24)13(31-10(3)23)8-30-9(2)22/h5,12-16H,1,6-8H2,2-4H3,(H,25,26)(H,27,28)/t12?,13-,14?,15-,16?,20?/m1/s1
InChIKeyUGNKENIBKSTDOT-IHDWVUFWSA-N
XLogP0.47
TPSA192.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylic acid?
The IUPAC name of 2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylic acid (CID 176889532) is 2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylic acid.
What is the SMILES notation for 2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylic acid?
The canonical SMILES for 2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylic acid is C=CCC1(C(=O)O)CC2OC(=O)N(C(=O)O)C2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of 2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylic acid?
The InChIKey is UGNKENIBKSTDOT-IHDWVUFWSA-N. The full InChI is InChI=1S/C20H25NO13/c1-5-6-20(17(25)26)7-12-14(21(18(27)28)19(29)33-12)16(34-20)15(32-11(4)24)13(31-10(3)23)8-30-9(2)22/h5,12-16H,1,6-8H2,2-4H3,(H,25,26)(H,27,28)/t12?,13-,14?,15-,16?,20?/m1/s1.
What are the key properties of 2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylic acid?
2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylic acid has a molecular weight of 487.41 g/mol, XLogP of 0.47, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylic acid is sourced from PubChem (CID 176889532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).