(3aS,7aS)-6-tert-butyl-3a-methyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one

C17H24O3 — CID 169408943

IUPAC(3aS,7aS)-6-tert-butyl-3a-methyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one
SMILESCC(=O)/C=C/[C@]12C=C(C(C)(C)C)CC[C@@]1(C)CC(=O)O2
InChIInChI=1S/C17H24O3/c1-12(18)6-9-17-10-13(15(2,3)4)7-8-16(17,5)11-14(19)20-17/h6,9-10H,7-8,11H2,1-5H3/b9-6+/t16-,17-/m0/s1
InChIKeyFOIKEVUYIIEAAP-ICHOQEBTSA-N
MW276.38 g/mol
LogP3.59
Rot. Bonds2

About (3aS,7aS)-6-tert-butyl-3a-methyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one

(3aS,7aS)-6-tert-butyl-3a-methyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one (PubChem CID 169408943) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3aS,7aS)-6-tert-butyl-3a-methyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aS)-6-tert-butyl-3a-methyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one
PubChem CID169408943
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3aS,7aS)-6-tert-butyl-3a-methyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one
SMILESCC(=O)/C=C/[C@]12C=C(C(C)(C)C)CC[C@@]1(C)CC(=O)O2
InChIInChI=1S/C17H24O3/c1-12(18)6-9-17-10-13(15(2,3)4)7-8-16(17,5)11-14(19)20-17/h6,9-10H,7-8,11H2,1-5H3/b9-6+/t16-,17-/m0/s1
InChIKeyFOIKEVUYIIEAAP-ICHOQEBTSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-6-tert-butyl-3a-methyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,7aS)-6-tert-butyl-3a-methyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one (CID 169408943) is (3aS,7aS)-6-tert-butyl-3a-methyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aS)-6-tert-butyl-3a-methyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aS)-6-tert-butyl-3a-methyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one is CC(=O)/C=C/[C@]12C=C(C(C)(C)C)CC[C@@]1(C)CC(=O)O2.
What is the InChIKey of (3aS,7aS)-6-tert-butyl-3a-methyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one?
The InChIKey is FOIKEVUYIIEAAP-ICHOQEBTSA-N. The full InChI is InChI=1S/C17H24O3/c1-12(18)6-9-17-10-13(15(2,3)4)7-8-16(17,5)11-14(19)20-17/h6,9-10H,7-8,11H2,1-5H3/b9-6+/t16-,17-/m0/s1.
What are the key properties of (3aS,7aS)-6-tert-butyl-3a-methyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one?
(3aS,7aS)-6-tert-butyl-3a-methyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one has a molecular weight of 276.38 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-6-tert-butyl-3a-methyl-7a-[(E)-3-oxobut-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 169408943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).