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

C15H20O4 — CID 169408930

IUPACethyl (E)-3-[(3aR,7aR)-3a,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@]12C=CCC(C)[C@@]1(C)CC(=O)O2
InChIInChI=1S/C15H20O4/c1-4-18-12(16)7-9-15-8-5-6-11(2)14(15,3)10-13(17)19-15/h5,7-9,11H,4,6,10H2,1-3H3/b9-7+/t11?,14-,15-/m1/s1
InChIKeyNJZMJECUCKEEEX-CTFLGXAQSA-N
MW264.32 g/mol
LogP2.39
Rot. Bonds3

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

ethyl (E)-3-[(3aR,7aR)-3a,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (PubChem CID 169408930) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl (E)-3-[(3aR,7aR)-3a,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3aR,7aR)-3a,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
PubChem CID169408930
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethyl (E)-3-[(3aR,7aR)-3a,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@]12C=CCC(C)[C@@]1(C)CC(=O)O2
InChIInChI=1S/C15H20O4/c1-4-18-12(16)7-9-15-8-5-6-11(2)14(15,3)10-13(17)19-15/h5,7-9,11H,4,6,10H2,1-3H3/b9-7+/t11?,14-,15-/m1/s1
InChIKeyNJZMJECUCKEEEX-CTFLGXAQSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.39
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

hiiranlactone C
CID 52912460
[(1Z)-1-[(3aR,7aR)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
CID 70687090
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
Methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 14587118
(3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one
CID 25258322
4,4,6-Trimethyl-9-oxabicyclo[4.3.0]non-2-en-8-one
CID 71345191
(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]hexanal
CID 101231234
[(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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3aR,7aR)-3a,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3aR,7aR)-3a,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (CID 169408930) is ethyl (E)-3-[(3aR,7aR)-3a,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3aR,7aR)-3a,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3aR,7aR)-3a,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is CCOC(=O)/C=C/[C@]12C=CCC(C)[C@@]1(C)CC(=O)O2.
What is the InChIKey of ethyl (E)-3-[(3aR,7aR)-3a,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The InChIKey is NJZMJECUCKEEEX-CTFLGXAQSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-18-12(16)7-9-15-8-5-6-11(2)14(15,3)10-13(17)19-15/h5,7-9,11H,4,6,10H2,1-3H3/b9-7+/t11?,14-,15-/m1/s1.
What are the key properties of ethyl (E)-3-[(3aR,7aR)-3a,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
ethyl (E)-3-[(3aR,7aR)-3a,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate has a molecular weight of 264.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3aR,7aR)-3a,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is sourced from PubChem (CID 169408930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).