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

C20H32O3 — CID 91982568

IUPAC(3aS,4R,7aR)-4,6,7a-tritert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione
SMILESCC(C)(C)C1=C[C@@]2(C(C)(C)C)OCC(=O)[C@H]2[C@H](C(C)(C)C)C1=O
InChIInChI=1S/C20H32O3/c1-17(2,3)12-10-20(19(7,8)9)14(13(21)11-23-20)15(16(12)22)18(4,5)6/h10,14-15H,11H2,1-9H3/t14-,15-,20+/m0/s1
InChIKeyAKLLSEZUTXFADF-AUSJPIAWSA-N
MW320.47 g/mol
LogP4.20
Rot. Bonds

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

(3aS,4R,7aR)-4,6,7a-tritert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione (PubChem CID 91982568) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (3aS,4R,7aR)-4,6,7a-tritert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-4,6,7a-tritert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione
PubChem CID91982568
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(3aS,4R,7aR)-4,6,7a-tritert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione
SMILESCC(C)(C)C1=C[C@@]2(C(C)(C)C)OCC(=O)[C@H]2[C@H](C(C)(C)C)C1=O
InChIInChI=1S/C20H32O3/c1-17(2,3)12-10-20(19(7,8)9)14(13(21)11-23-20)15(16(12)22)18(4,5)6/h10,14-15H,11H2,1-9H3/t14-,15-,20+/m0/s1
InChIKeyAKLLSEZUTXFADF-AUSJPIAWSA-N
XLogP4.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-4,6,7a-tritert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The IUPAC name of (3aS,4R,7aR)-4,6,7a-tritert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione (CID 91982568) is (3aS,4R,7aR)-4,6,7a-tritert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione.
What is the SMILES notation for (3aS,4R,7aR)-4,6,7a-tritert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The canonical SMILES for (3aS,4R,7aR)-4,6,7a-tritert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione is CC(C)(C)C1=C[C@@]2(C(C)(C)C)OCC(=O)[C@H]2[C@H](C(C)(C)C)C1=O.
What is the InChIKey of (3aS,4R,7aR)-4,6,7a-tritert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The InChIKey is AKLLSEZUTXFADF-AUSJPIAWSA-N. The full InChI is InChI=1S/C20H32O3/c1-17(2,3)12-10-20(19(7,8)9)14(13(21)11-23-20)15(16(12)22)18(4,5)6/h10,14-15H,11H2,1-9H3/t14-,15-,20+/m0/s1.
What are the key properties of (3aS,4R,7aR)-4,6,7a-tritert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione?
(3aS,4R,7aR)-4,6,7a-tritert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione has a molecular weight of 320.47 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-4,6,7a-tritert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione is sourced from PubChem (CID 91982568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).