6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione

C11H16O3 — CID 15621670

IUPAC6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione
SMILESCC1(C)CC(=O)C2CC(=O)OC2(C)C1
InChIInChI=1S/C11H16O3/c1-10(2)5-8(12)7-4-9(13)14-11(7,3)6-10/h7H,4-6H2,1-3H3
InChIKeyULGUBVQOTOTNAA-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.70
Rot. Bonds

About 6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione

6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione (PubChem CID 15621670) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione.

Molecular Properties

Compound Name6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione
PubChem CID15621670
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione
SMILESCC1(C)CC(=O)C2CC(=O)OC2(C)C1
InChIInChI=1S/C11H16O3/c1-10(2)5-8(12)7-4-9(13)14-11(7,3)6-10/h7H,4-6H2,1-3H3
InChIKeyULGUBVQOTOTNAA-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione?
The IUPAC name of 6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione (CID 15621670) is 6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione.
What is the SMILES notation for 6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione?
The canonical SMILES for 6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione is CC1(C)CC(=O)C2CC(=O)OC2(C)C1.
What is the InChIKey of 6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione?
The InChIKey is ULGUBVQOTOTNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-10(2)5-8(12)7-4-9(13)14-11(7,3)6-10/h7H,4-6H2,1-3H3.
What are the key properties of 6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione?
6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione has a molecular weight of 196.25 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione is sourced from PubChem (CID 15621670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).