(3aS,7aR)-3a-methyl-7a-[(E)-3-oxooct-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one

C17H24O3 — CID 169408949

IUPAC(3aS,7aR)-3a-methyl-7a-[(E)-3-oxooct-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one
SMILESCCCCCC(=O)/C=C/[C@]12C=CCC[C@@]1(C)CC(=O)O2
InChIInChI=1S/C17H24O3/c1-3-4-5-8-14(18)9-12-17-11-7-6-10-16(17,2)13-15(19)20-17/h7,9,11-12H,3-6,8,10,13H2,1-2H3/b12-9+/t16-,17+/m0/s1
InChIKeyWYXUPTYPYGGSTD-GYPZGHTGSA-N
MW276.38 g/mol
LogP3.73
Rot. Bonds6

About (3aS,7aR)-3a-methyl-7a-[(E)-3-oxooct-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one

(3aS,7aR)-3a-methyl-7a-[(E)-3-oxooct-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one (PubChem CID 169408949) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3aS,7aR)-3a-methyl-7a-[(E)-3-oxooct-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aR)-3a-methyl-7a-[(E)-3-oxooct-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one
PubChem CID169408949
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3aS,7aR)-3a-methyl-7a-[(E)-3-oxooct-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one
SMILESCCCCCC(=O)/C=C/[C@]12C=CCC[C@@]1(C)CC(=O)O2
InChIInChI=1S/C17H24O3/c1-3-4-5-8-14(18)9-12-17-11-7-6-10-16(17,2)13-15(19)20-17/h7,9,11-12H,3-6,8,10,13H2,1-2H3/b12-9+/t16-,17+/m0/s1
InChIKeyWYXUPTYPYGGSTD-GYPZGHTGSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-tridec-3-ene-2,5-dione
CID 12564114
4-(2-oxononadecylidene)oxetan-2-one
CID 54325659
(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
(E)-1-bromooct-1-en-3-one
CID 11790338
1,1,1-trifluoronon-2-en-4-one
CID 173295293
(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12940659
N-[(Z)-3-oxooct-1-enyl]furan-2-carboxamide
CID 134951622
(E)-1-bromonon-1-en-3-one
CID 10987757
(E)-1-chloronon-1-en-3-one
CID 12585287

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a-methyl-7a-[(E)-3-oxooct-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,7aR)-3a-methyl-7a-[(E)-3-oxooct-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one (CID 169408949) is (3aS,7aR)-3a-methyl-7a-[(E)-3-oxooct-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aR)-3a-methyl-7a-[(E)-3-oxooct-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aR)-3a-methyl-7a-[(E)-3-oxooct-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one is CCCCCC(=O)/C=C/[C@]12C=CCC[C@@]1(C)CC(=O)O2.
What is the InChIKey of (3aS,7aR)-3a-methyl-7a-[(E)-3-oxooct-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one?
The InChIKey is WYXUPTYPYGGSTD-GYPZGHTGSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-4-5-8-14(18)9-12-17-11-7-6-10-16(17,2)13-15(19)20-17/h7,9,11-12H,3-6,8,10,13H2,1-2H3/b12-9+/t16-,17+/m0/s1.
What are the key properties of (3aS,7aR)-3a-methyl-7a-[(E)-3-oxooct-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one?
(3aS,7aR)-3a-methyl-7a-[(E)-3-oxooct-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one has a molecular weight of 276.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-methyl-7a-[(E)-3-oxooct-1-enyl]-4,5-dihydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 169408949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).