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

C11H16O3 — CID 123704509

IUPAC3,3a,5-trimethyl-4,5,7,7a-tetrahydro-3H-2-benzofuran-1,6-dione
SMILESCC1CC2(C)C(C)OC(=O)C2CC1=O
InChIInChI=1S/C11H16O3/c1-6-5-11(3)7(2)14-10(13)8(11)4-9(6)12/h6-8H,4-5H2,1-3H3
InChIKeyWKZBGPNUUSCBCI-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.55
Rot. Bonds

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

3,3a,5-trimethyl-4,5,7,7a-tetrahydro-3H-2-benzofuran-1,6-dione (PubChem CID 123704509) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3,3a,5-trimethyl-4,5,7,7a-tetrahydro-3H-2-benzofuran-1,6-dione.

Molecular Properties

Compound Name3,3a,5-trimethyl-4,5,7,7a-tetrahydro-3H-2-benzofuran-1,6-dione
PubChem CID123704509
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3,3a,5-trimethyl-4,5,7,7a-tetrahydro-3H-2-benzofuran-1,6-dione
SMILESCC1CC2(C)C(C)OC(=O)C2CC1=O
InChIInChI=1S/C11H16O3/c1-6-5-11(3)7(2)14-10(13)8(11)4-9(6)12/h6-8H,4-5H2,1-3H3
InChIKeyWKZBGPNUUSCBCI-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3a,5-trimethyl-4,5,7,7a-tetrahydro-3H-2-benzofuran-1,6-dione?
The IUPAC name of 3,3a,5-trimethyl-4,5,7,7a-tetrahydro-3H-2-benzofuran-1,6-dione (CID 123704509) is 3,3a,5-trimethyl-4,5,7,7a-tetrahydro-3H-2-benzofuran-1,6-dione.
What is the SMILES notation for 3,3a,5-trimethyl-4,5,7,7a-tetrahydro-3H-2-benzofuran-1,6-dione?
The canonical SMILES for 3,3a,5-trimethyl-4,5,7,7a-tetrahydro-3H-2-benzofuran-1,6-dione is CC1CC2(C)C(C)OC(=O)C2CC1=O.
What is the InChIKey of 3,3a,5-trimethyl-4,5,7,7a-tetrahydro-3H-2-benzofuran-1,6-dione?
The InChIKey is WKZBGPNUUSCBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-5-11(3)7(2)14-10(13)8(11)4-9(6)12/h6-8H,4-5H2,1-3H3.
What are the key properties of 3,3a,5-trimethyl-4,5,7,7a-tetrahydro-3H-2-benzofuran-1,6-dione?
3,3a,5-trimethyl-4,5,7,7a-tetrahydro-3H-2-benzofuran-1,6-dione has a molecular weight of 196.25 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,5-trimethyl-4,5,7,7a-tetrahydro-3H-2-benzofuran-1,6-dione is sourced from PubChem (CID 123704509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).