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

C14H18O4 — CID 169408925

IUPACethyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@]12C=CCC[C@@]1(C)CC(=O)O2
InChIInChI=1S/C14H18O4/c1-3-17-11(15)6-9-14-8-5-4-7-13(14,2)10-12(16)18-14/h5-6,8-9H,3-4,7,10H2,1-2H3/b9-6+/t13-,14+/m0/s1
InChIKeySBVIGUNJHUHMFL-YESVKVCSSA-N
MW250.29 g/mol
LogP2.15
Rot. Bonds3

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

ethyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (PubChem CID 169408925) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
PubChem CID169408925
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@]12C=CCC[C@@]1(C)CC(=O)O2
InChIInChI=1S/C14H18O4/c1-3-17-11(15)6-9-14-8-5-4-7-13(14,2)10-12(16)18-14/h5-6,8-9H,3-4,7,10H2,1-2H3/b9-6+/t13-,14+/m0/s1
InChIKeySBVIGUNJHUHMFL-YESVKVCSSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.15
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'}

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

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Launch Full Analysis

Related Compounds

[(1Z)-1-[(3aR,7aR)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
CID 70687090
(3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione
CID 14259037
4,4,7a-Trimethyl (3h)-benzofuranone
CID 70541268
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-((3aS,7aR)-2-oxo-3a-propyl-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408935
4,4,6-Trimethyl-9-oxabicyclo[4.3.0]non-2-en-8-one
CID 71345191
[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482026
t-Butyl-1-oxaspiro(4,5) deca-6,9-diene-2,8-dione
CID 129853779
Di-t-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione
CID 129854881
ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate
CID 134968073
ethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 134973566
(3aS,7aS)-3a-methyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408879
(3aS,7aS)-3a-ethyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408886

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (CID 169408925) is ethyl (E)-3-[(3aS,7aR)-3a-methyl-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-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is CCOC(=O)/C=C/[C@]12C=CCC[C@@]1(C)CC(=O)O2.
What is the InChIKey of ethyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The InChIKey is SBVIGUNJHUHMFL-YESVKVCSSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-17-11(15)6-9-14-8-5-4-7-13(14,2)10-12(16)18-14/h5-6,8-9H,3-4,7,10H2,1-2H3/b9-6+/t13-,14+/m0/s1.
What are the key properties of ethyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
ethyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate has a molecular weight of 250.29 g/mol, XLogP of 2.15, 3 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-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is sourced from PubChem (CID 169408925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).