(6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl) but-2-enoate

C14H20O6 — CID 78410544

IUPAC(6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl) but-2-enoate
SMILESCC=CC(=O)OC1C=CC(O)C(O)CCC(=O)OC1C
InChIInChI=1S/C14H20O6/c1-3-4-13(17)20-12-7-5-10(15)11(16)6-8-14(18)19-9(12)2/h3-5,7,9-12,15-16H,6,8H2,1-2H3
InChIKeyUONWLSGBOITROJ-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.48
Rot. Bonds2

About (6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl) but-2-enoate

(6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl) but-2-enoate (PubChem CID 78410544) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is (6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl) but-2-enoate.

Molecular Properties

Compound Name(6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl) but-2-enoate
PubChem CID78410544
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name(6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl) but-2-enoate
SMILESCC=CC(=O)OC1C=CC(O)C(O)CCC(=O)OC1C
InChIInChI=1S/C14H20O6/c1-3-4-13(17)20-12-7-5-10(15)11(16)6-8-14(18)19-9(12)2/h3-5,7,9-12,15-16H,6,8H2,1-2H3
InChIKeyUONWLSGBOITROJ-UHFFFAOYSA-N
XLogP0.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl) but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl) but-2-enoate?
The IUPAC name of (6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl) but-2-enoate (CID 78410544) is (6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl) but-2-enoate.
What is the SMILES notation for (6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl) but-2-enoate?
The canonical SMILES for (6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl) but-2-enoate is CC=CC(=O)OC1C=CC(O)C(O)CCC(=O)OC1C.
What is the InChIKey of (6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl) but-2-enoate?
The InChIKey is UONWLSGBOITROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-3-4-13(17)20-12-7-5-10(15)11(16)6-8-14(18)19-9(12)2/h3-5,7,9-12,15-16H,6,8H2,1-2H3.
What are the key properties of (6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl) but-2-enoate?
(6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl) but-2-enoate has a molecular weight of 284.31 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl) but-2-enoate is sourced from PubChem (CID 78410544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).