(3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione

C11H14O3 — CID 11521238

IUPAC(3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione
SMILESCC1=CC(=O)C[C@]2(C)C(=O)CO[C@]12C
InChIInChI=1S/C11H14O3/c1-7-4-8(12)5-10(2)9(13)6-14-11(7,10)3/h4H,5-6H2,1-3H3/t10-,11-/m1/s1
InChIKeyQJLQQDGPTWXOOE-GHMZBOCLSA-N
MW194.23 g/mol
LogP1.27
Rot. Bonds

About (3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione

(3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione (PubChem CID 11521238) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione.

Molecular Properties

Compound Name(3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione
PubChem CID11521238
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione
SMILESCC1=CC(=O)C[C@]2(C)C(=O)CO[C@]12C
InChIInChI=1S/C11H14O3/c1-7-4-8(12)5-10(2)9(13)6-14-11(7,10)3/h4H,5-6H2,1-3H3/t10-,11-/m1/s1
InChIKeyQJLQQDGPTWXOOE-GHMZBOCLSA-N
XLogP1.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione?
The IUPAC name of (3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione (CID 11521238) is (3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione.
What is the SMILES notation for (3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione?
The canonical SMILES for (3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione is CC1=CC(=O)C[C@]2(C)C(=O)CO[C@]12C.
What is the InChIKey of (3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione?
The InChIKey is QJLQQDGPTWXOOE-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H14O3/c1-7-4-8(12)5-10(2)9(13)6-14-11(7,10)3/h4H,5-6H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of (3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione?
(3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione has a molecular weight of 194.23 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione is sourced from PubChem (CID 11521238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).