(3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione

C10H12O3 — CID 91982573

IUPAC(3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione
SMILESCC[C@@]12C=CC(=O)C[C@@H]1C(=O)CO2
InChIInChI=1S/C10H12O3/c1-2-10-4-3-7(11)5-8(10)9(12)6-13-10/h3-4,8H,2,5-6H2,1H3/t8-,10-/m1/s1
InChIKeyXDVWKKDLHBBVHS-PSASIEDQSA-N
MW180.20 g/mol
LogP0.88
Rot. Bonds1

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

(3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione (PubChem CID 91982573) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione.

Molecular Properties

Compound Name(3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione
PubChem CID91982573
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione
SMILESCC[C@@]12C=CC(=O)C[C@@H]1C(=O)CO2
InChIInChI=1S/C10H12O3/c1-2-10-4-3-7(11)5-8(10)9(12)6-13-10/h3-4,8H,2,5-6H2,1H3/t8-,10-/m1/s1
InChIKeyXDVWKKDLHBBVHS-PSASIEDQSA-N
XLogP0.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7a-Methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
CID 21580203
(3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione
CID 11521238
(3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 11594039
(3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 11694075
(3aS,7aR)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 23584486
(3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 91982566
(3aS,4R,7aR)-4,6,7a-tritert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 91982568
(3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 91982569
(3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 91982570
(3aS,7aR)-7a-tert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 91982574
[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate
CID 91982761
(3aS,7aR)-7a-(2-methoxyethyl)-3a,4-dihydro-1-benzofuran-3,5-dione
CID 92020039

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The IUPAC name of (3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione (CID 91982573) is (3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione.
What is the SMILES notation for (3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The canonical SMILES for (3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione is CC[C@@]12C=CC(=O)C[C@@H]1C(=O)CO2.
What is the InChIKey of (3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The InChIKey is XDVWKKDLHBBVHS-PSASIEDQSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-10-4-3-7(11)5-8(10)9(12)6-13-10/h3-4,8H,2,5-6H2,1H3/t8-,10-/m1/s1.
What are the key properties of (3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione?
(3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione has a molecular weight of 180.20 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione is sourced from PubChem (CID 91982573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).