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

C12H16O3 — CID 91982574

IUPAC(3aS,7aR)-7a-tert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione
SMILESCC(C)(C)[C@@]12C=CC(=O)C[C@@H]1C(=O)CO2
InChIInChI=1S/C12H16O3/c1-11(2,3)12-5-4-8(13)6-9(12)10(14)7-15-12/h4-5,9H,6-7H2,1-3H3/t9-,12-/m1/s1
InChIKeyJIRFNEQEAVPWEH-BXKDBHETSA-N
MW208.26 g/mol
LogP1.52
Rot. Bonds

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

(3aS,7aR)-7a-tert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione (PubChem CID 91982574) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3aS,7aR)-7a-tert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione.

Molecular Properties

Compound Name(3aS,7aR)-7a-tert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione
PubChem CID91982574
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3aS,7aR)-7a-tert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione
SMILESCC(C)(C)[C@@]12C=CC(=O)C[C@@H]1C(=O)CO2
InChIInChI=1S/C12H16O3/c1-11(2,3)12-5-4-8(13)6-9(12)10(14)7-15-12/h4-5,9H,6-7H2,1-3H3/t9-,12-/m1/s1
InChIKeyJIRFNEQEAVPWEH-BXKDBHETSA-N
XLogP1.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-tert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The IUPAC name of (3aS,7aR)-7a-tert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione (CID 91982574) is (3aS,7aR)-7a-tert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione.
What is the SMILES notation for (3aS,7aR)-7a-tert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The canonical SMILES for (3aS,7aR)-7a-tert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione is CC(C)(C)[C@@]12C=CC(=O)C[C@@H]1C(=O)CO2.
What is the InChIKey of (3aS,7aR)-7a-tert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The InChIKey is JIRFNEQEAVPWEH-BXKDBHETSA-N. The full InChI is InChI=1S/C12H16O3/c1-11(2,3)12-5-4-8(13)6-9(12)10(14)7-15-12/h4-5,9H,6-7H2,1-3H3/t9-,12-/m1/s1.
What are the key properties of (3aS,7aR)-7a-tert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione?
(3aS,7aR)-7a-tert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione has a molecular weight of 208.26 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-tert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione is sourced from PubChem (CID 91982574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).