7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol

C13H18O6 — CID 174960758

IUPAC7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol
SMILESCC1=CCCC2C(=O)OC(=O)C12.OC1CCC(O)O1
InChIInChI=1S/C9H10O3.C4H8O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10;5-3-1-2-4(6)7-3/h3,6-7H,2,4H2,1H3;3-6H,1-2H2
InChIKeyDDUAPWSNAZSYPI-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.48
Rot. Bonds

About 7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol

7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol (PubChem CID 174960758) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol.

Molecular Properties

Compound Name7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol
PubChem CID174960758
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol
SMILESCC1=CCCC2C(=O)OC(=O)C12.OC1CCC(O)O1
InChIInChI=1S/C9H10O3.C4H8O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10;5-3-1-2-4(6)7-3/h3,6-7H,2,4H2,1H3;3-6H,1-2H2
InChIKeyDDUAPWSNAZSYPI-UHFFFAOYSA-N
XLogP0.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol 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 7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol?
The IUPAC name of 7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol (CID 174960758) is 7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol.
What is the SMILES notation for 7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol?
The canonical SMILES for 7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol is CC1=CCCC2C(=O)OC(=O)C12.OC1CCC(O)O1.
What is the InChIKey of 7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol?
The InChIKey is DDUAPWSNAZSYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C4H8O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10;5-3-1-2-4(6)7-3/h3,6-7H,2,4H2,1H3;3-6H,1-2H2.
What are the key properties of 7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol?
7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol has a molecular weight of 270.28 g/mol, XLogP of 0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol is sourced from PubChem (CID 174960758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).