ethyl (E)-3-[(3aS,7aR)-3a-butyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate

C17H24O4 — CID 169408929

IUPACethyl (E)-3-[(3aS,7aR)-3a-butyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCCCC[C@@]12CCC=C[C@]1(/C=C/C(=O)OCC)OC(=O)C2
InChIInChI=1S/C17H24O4/c1-3-5-9-16-10-6-7-11-17(16,21-15(19)13-16)12-8-14(18)20-4-2/h7-8,11-12H,3-6,9-10,13H2,1-2H3/b12-8+/t16-,17+/m0/s1
InChIKeyPRSCXOJVCZEEBY-SCGCXBKJSA-N
MW292.38 g/mol
LogP3.32
Rot. Bonds6

About ethyl (E)-3-[(3aS,7aR)-3a-butyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate

ethyl (E)-3-[(3aS,7aR)-3a-butyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (PubChem CID 169408929) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl (E)-3-[(3aS,7aR)-3a-butyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3aS,7aR)-3a-butyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
PubChem CID169408929
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nameethyl (E)-3-[(3aS,7aR)-3a-butyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCCCC[C@@]12CCC=C[C@]1(/C=C/C(=O)OCC)OC(=O)C2
InChIInChI=1S/C17H24O4/c1-3-5-9-16-10-6-7-11-17(16,21-15(19)13-16)12-8-14(18)20-4-2/h7-8,11-12H,3-6,9-10,13H2,1-2H3/b12-8+/t16-,17+/m0/s1
InChIKeyPRSCXOJVCZEEBY-SCGCXBKJSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sedanolide
CID 5018391
Neocnidilide
CID 3083857
(1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 44613787
Triptoquinonide
CID 330544
Sedanolide, (3S,3aS)-
CID 12315453
3-(2-Methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3h)-one
CID 111213
Chapecoderin C
CID 10245248
(1S,9R,12S,16S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 162851056
methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate
CID 163066280
Triptoquinide
CID 15762010
NCGC00380913-01_C20H28O5_2(3H)-Furanone, 5-[4-[1-(acetyloxy)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl]butyl]dihydro-
CID 51136449
(3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one
CID 10402679

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3aS,7aR)-3a-butyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3aS,7aR)-3a-butyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (CID 169408929) is ethyl (E)-3-[(3aS,7aR)-3a-butyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3aS,7aR)-3a-butyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3aS,7aR)-3a-butyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is CCCC[C@@]12CCC=C[C@]1(/C=C/C(=O)OCC)OC(=O)C2.
What is the InChIKey of ethyl (E)-3-[(3aS,7aR)-3a-butyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The InChIKey is PRSCXOJVCZEEBY-SCGCXBKJSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-5-9-16-10-6-7-11-17(16,21-15(19)13-16)12-8-14(18)20-4-2/h7-8,11-12H,3-6,9-10,13H2,1-2H3/b12-8+/t16-,17+/m0/s1.
What are the key properties of ethyl (E)-3-[(3aS,7aR)-3a-butyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
ethyl (E)-3-[(3aS,7aR)-3a-butyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate has a molecular weight of 292.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3aS,7aR)-3a-butyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is sourced from PubChem (CID 169408929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).