(3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione

C11H14O3 — CID 11694075

IUPAC(3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione
SMILESCC(C)[C@@]12C=CC(=O)C[C@@H]1C(=O)CO2
InChIInChI=1S/C11H14O3/c1-7(2)11-4-3-8(12)5-9(11)10(13)6-14-11/h3-4,7,9H,5-6H2,1-2H3/t9-,11+/m1/s1
InChIKeyGQGYOXAJTQRMKO-KOLCDFICSA-N
MW194.23 g/mol
LogP1.13
Rot. Bonds1

About (3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione

(3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione (PubChem CID 11694075) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione.

Molecular Properties

Compound Name(3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione
PubChem CID11694075
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione
SMILESCC(C)[C@@]12C=CC(=O)C[C@@H]1C(=O)CO2
InChIInChI=1S/C11H14O3/c1-7(2)11-4-3-8(12)5-9(11)10(13)6-14-11/h3-4,7,9H,5-6H2,1-2H3/t9-,11+/m1/s1
InChIKeyGQGYOXAJTQRMKO-KOLCDFICSA-N
XLogP1.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione?
The IUPAC name of (3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione (CID 11694075) is (3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione.
What is the SMILES notation for (3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione?
The canonical SMILES for (3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione is CC(C)[C@@]12C=CC(=O)C[C@@H]1C(=O)CO2.
What is the InChIKey of (3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione?
The InChIKey is GQGYOXAJTQRMKO-KOLCDFICSA-N. The full InChI is InChI=1S/C11H14O3/c1-7(2)11-4-3-8(12)5-9(11)10(13)6-14-11/h3-4,7,9H,5-6H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of (3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione?
(3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione has a molecular weight of 194.23 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione is sourced from PubChem (CID 11694075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).