(3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione

C17H26O3 — CID 91982569

IUPAC(3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
SMILESCC(C)(C)C1=C[C@@]2(C)OCC(=O)[C@H]2[C@H](C(C)(C)C)C1=O
InChIInChI=1S/C17H26O3/c1-15(2,3)10-8-17(7)12(11(18)9-20-17)13(14(10)19)16(4,5)6/h8,12-13H,9H2,1-7H3/t12-,13-,17+/m0/s1
InChIKeyQUIWDOKCIASESC-GDZNZVCISA-N
MW278.39 g/mol
LogP3.18
Rot. Bonds

About (3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione

(3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione (PubChem CID 91982569) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
PubChem CID91982569
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
SMILESCC(C)(C)C1=C[C@@]2(C)OCC(=O)[C@H]2[C@H](C(C)(C)C)C1=O
InChIInChI=1S/C17H26O3/c1-15(2,3)10-8-17(7)12(11(18)9-20-17)13(14(10)19)16(4,5)6/h8,12-13H,9H2,1-7H3/t12-,13-,17+/m0/s1
InChIKeyQUIWDOKCIASESC-GDZNZVCISA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The IUPAC name of (3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione (CID 91982569) is (3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione.
What is the SMILES notation for (3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The canonical SMILES for (3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione is CC(C)(C)C1=C[C@@]2(C)OCC(=O)[C@H]2[C@H](C(C)(C)C)C1=O.
What is the InChIKey of (3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The InChIKey is QUIWDOKCIASESC-GDZNZVCISA-N. The full InChI is InChI=1S/C17H26O3/c1-15(2,3)10-8-17(7)12(11(18)9-20-17)13(14(10)19)16(4,5)6/h8,12-13H,9H2,1-7H3/t12-,13-,17+/m0/s1.
What are the key properties of (3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione?
(3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione has a molecular weight of 278.39 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione is sourced from PubChem (CID 91982569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).