3-O-ethyl 5-O,5-O'-dimethyl (3S,3aR,7aR)-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-3,5,5-tricarboxylate

C15H20O8 — CID 23659479

IUPAC3-O-ethyl 5-O,5-O'-dimethyl (3S,3aR,7aR)-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-3,5,5-tricarboxylate
SMILESCCOC(=O)[C@H]1C(=O)O[C@@H]2CCC(C(=O)OC)(C(=O)OC)C[C@H]12
InChIInChI=1S/C15H20O8/c1-4-22-11(16)10-8-7-15(13(18)20-2,14(19)21-3)6-5-9(8)23-12(10)17/h8-10H,4-7H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyGHFJGMPBWSSZOH-AEJSXWLSSA-N
MW328.32 g/mol
LogP0.22
Rot. Bonds4

About 3-O-ethyl 5-O,5-O'-dimethyl (3S,3aR,7aR)-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-3,5,5-tricarboxylate

3-O-ethyl 5-O,5-O'-dimethyl (3S,3aR,7aR)-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-3,5,5-tricarboxylate (PubChem CID 23659479) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-O-ethyl 5-O,5-O'-dimethyl (3S,3aR,7aR)-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-3,5,5-tricarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O,5-O'-dimethyl (3S,3aR,7aR)-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-3,5,5-tricarboxylate
PubChem CID23659479
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Name3-O-ethyl 5-O,5-O'-dimethyl (3S,3aR,7aR)-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-3,5,5-tricarboxylate
SMILESCCOC(=O)[C@H]1C(=O)O[C@@H]2CCC(C(=O)OC)(C(=O)OC)C[C@H]12
InChIInChI=1S/C15H20O8/c1-4-22-11(16)10-8-7-15(13(18)20-2,14(19)21-3)6-5-9(8)23-12(10)17/h8-10H,4-7H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyGHFJGMPBWSSZOH-AEJSXWLSSA-N
XLogP0.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O,5-O'-dimethyl (3S,3aR,7aR)-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-3,5,5-tricarboxylate?
The IUPAC name of 3-O-ethyl 5-O,5-O'-dimethyl (3S,3aR,7aR)-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-3,5,5-tricarboxylate (CID 23659479) is 3-O-ethyl 5-O,5-O'-dimethyl (3S,3aR,7aR)-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-3,5,5-tricarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O,5-O'-dimethyl (3S,3aR,7aR)-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-3,5,5-tricarboxylate?
The canonical SMILES for 3-O-ethyl 5-O,5-O'-dimethyl (3S,3aR,7aR)-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-3,5,5-tricarboxylate is CCOC(=O)[C@H]1C(=O)O[C@@H]2CCC(C(=O)OC)(C(=O)OC)C[C@H]12.
What is the InChIKey of 3-O-ethyl 5-O,5-O'-dimethyl (3S,3aR,7aR)-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-3,5,5-tricarboxylate?
The InChIKey is GHFJGMPBWSSZOH-AEJSXWLSSA-N. The full InChI is InChI=1S/C15H20O8/c1-4-22-11(16)10-8-7-15(13(18)20-2,14(19)21-3)6-5-9(8)23-12(10)17/h8-10H,4-7H2,1-3H3/t8-,9+,10-/m0/s1.
What are the key properties of 3-O-ethyl 5-O,5-O'-dimethyl (3S,3aR,7aR)-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-3,5,5-tricarboxylate?
3-O-ethyl 5-O,5-O'-dimethyl (3S,3aR,7aR)-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-3,5,5-tricarboxylate has a molecular weight of 328.32 g/mol, XLogP of 0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O,5-O'-dimethyl (3S,3aR,7aR)-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-3,5,5-tricarboxylate is sourced from PubChem (CID 23659479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).