3-(1-hydroxy-7-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-5-yl)oxolane-2,5-dione

C13H14O6 — CID 91447695

IUPAC3-(1-hydroxy-7-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-5-yl)oxolane-2,5-dione
SMILESCC1=CC(C2CC(=O)OC2=O)CC2C(=O)OC(O)C12
InChIInChI=1S/C13H14O6/c1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16/h2,6-8,10,13,17H,3-4H2,1H3
InChIKeyMNVWOQFMNHNJCB-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.15
Rot. Bonds1

About 3-(1-hydroxy-7-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-5-yl)oxolane-2,5-dione

3-(1-hydroxy-7-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-5-yl)oxolane-2,5-dione (PubChem CID 91447695) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-(1-hydroxy-7-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-5-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(1-hydroxy-7-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-5-yl)oxolane-2,5-dione
PubChem CID91447695
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name3-(1-hydroxy-7-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-5-yl)oxolane-2,5-dione
SMILESCC1=CC(C2CC(=O)OC2=O)CC2C(=O)OC(O)C12
InChIInChI=1S/C13H14O6/c1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16/h2,6-8,10,13,17H,3-4H2,1H3
InChIKeyMNVWOQFMNHNJCB-UHFFFAOYSA-N
XLogP0.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-7-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-5-yl)oxolane-2,5-dione?
The IUPAC name of 3-(1-hydroxy-7-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-5-yl)oxolane-2,5-dione (CID 91447695) is 3-(1-hydroxy-7-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-5-yl)oxolane-2,5-dione.
What is the SMILES notation for 3-(1-hydroxy-7-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-5-yl)oxolane-2,5-dione?
The canonical SMILES for 3-(1-hydroxy-7-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-5-yl)oxolane-2,5-dione is CC1=CC(C2CC(=O)OC2=O)CC2C(=O)OC(O)C12.
What is the InChIKey of 3-(1-hydroxy-7-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-5-yl)oxolane-2,5-dione?
The InChIKey is MNVWOQFMNHNJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16/h2,6-8,10,13,17H,3-4H2,1H3.
What are the key properties of 3-(1-hydroxy-7-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-5-yl)oxolane-2,5-dione?
3-(1-hydroxy-7-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-5-yl)oxolane-2,5-dione has a molecular weight of 266.25 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-7-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-5-yl)oxolane-2,5-dione is sourced from PubChem (CID 91447695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).