3,9a-dimethyl-3a,4,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2,9-dione

C14H16O3 — CID 58491709

IUPAC3,9a-dimethyl-3a,4,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2,9-dione
SMILESCC1C(=O)OC2(C)C(=O)C3=C(C=CCC3)CC12
InChIInChI=1S/C14H16O3/c1-8-11-7-9-5-3-4-6-10(9)12(15)14(11,2)17-13(8)16/h3,5,8,11H,4,6-7H2,1-2H3
InChIKeyCYMIWWVAIHXOJJ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.17
Rot. Bonds

About 3,9a-dimethyl-3a,4,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2,9-dione

3,9a-dimethyl-3a,4,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2,9-dione (PubChem CID 58491709) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3,9a-dimethyl-3a,4,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2,9-dione.

Molecular Properties

Compound Name3,9a-dimethyl-3a,4,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2,9-dione
PubChem CID58491709
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3,9a-dimethyl-3a,4,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2,9-dione
SMILESCC1C(=O)OC2(C)C(=O)C3=C(C=CCC3)CC12
InChIInChI=1S/C14H16O3/c1-8-11-7-9-5-3-4-6-10(9)12(15)14(11,2)17-13(8)16/h3,5,8,11H,4,6-7H2,1-2H3
InChIKeyCYMIWWVAIHXOJJ-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,9a-dimethyl-3a,4,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2,9-dione?
The IUPAC name of 3,9a-dimethyl-3a,4,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2,9-dione (CID 58491709) is 3,9a-dimethyl-3a,4,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2,9-dione.
What is the SMILES notation for 3,9a-dimethyl-3a,4,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2,9-dione?
The canonical SMILES for 3,9a-dimethyl-3a,4,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2,9-dione is CC1C(=O)OC2(C)C(=O)C3=C(C=CCC3)CC12.
What is the InChIKey of 3,9a-dimethyl-3a,4,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2,9-dione?
The InChIKey is CYMIWWVAIHXOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-8-11-7-9-5-3-4-6-10(9)12(15)14(11,2)17-13(8)16/h3,5,8,11H,4,6-7H2,1-2H3.
What are the key properties of 3,9a-dimethyl-3a,4,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2,9-dione?
3,9a-dimethyl-3a,4,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2,9-dione has a molecular weight of 232.28 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9a-dimethyl-3a,4,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2,9-dione is sourced from PubChem (CID 58491709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).