3-(6-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione

C13H16O4 — CID 150660670

IUPAC3-(6-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione
SMILESCC1C=C2COCC2CC1C1CC(=O)OC1=O
InChIInChI=1S/C13H16O4/c1-7-2-8-5-16-6-9(8)3-10(7)11-4-12(14)17-13(11)15/h2,7,9-11H,3-6H2,1H3
InChIKeyJDVBAICRCODHFK-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.30
Rot. Bonds1

About 3-(6-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione

3-(6-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione (PubChem CID 150660670) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(6-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(6-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione
PubChem CID150660670
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(6-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione
SMILESCC1C=C2COCC2CC1C1CC(=O)OC1=O
InChIInChI=1S/C13H16O4/c1-7-2-8-5-16-6-9(8)3-10(7)11-4-12(14)17-13(11)15/h2,7,9-11H,3-6H2,1H3
InChIKeyJDVBAICRCODHFK-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(6-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione?
The IUPAC name of 3-(6-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione (CID 150660670) is 3-(6-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione.
What is the SMILES notation for 3-(6-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione?
The canonical SMILES for 3-(6-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione is CC1C=C2COCC2CC1C1CC(=O)OC1=O.
What is the InChIKey of 3-(6-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione?
The InChIKey is JDVBAICRCODHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-7-2-8-5-16-6-9(8)3-10(7)11-4-12(14)17-13(11)15/h2,7,9-11H,3-6H2,1H3.
What are the key properties of 3-(6-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione?
3-(6-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione has a molecular weight of 236.27 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-5-yl)oxolane-2,5-dione is sourced from PubChem (CID 150660670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).