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

C19H26O4 — CID 169408927

IUPACethyl (E)-3-[(3aS,7aR)-3a-cyclohexyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@]12C=CCC[C@@]1(C1CCCCC1)CC(=O)O2
InChIInChI=1S/C19H26O4/c1-2-22-16(20)10-13-19-12-7-6-11-18(19,14-17(21)23-19)15-8-4-3-5-9-15/h7,10,12-13,15H,2-6,8-9,11,14H2,1H3/b13-10+/t18-,19+/m0/s1
InChIKeyNXSSTEKJTMKNIV-HEBLUMGWSA-N
MW318.41 g/mol
LogP3.71
Rot. Bonds4

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

ethyl (E)-3-[(3aS,7aR)-3a-cyclohexyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (PubChem CID 169408927) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is ethyl (E)-3-[(3aS,7aR)-3a-cyclohexyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3aS,7aR)-3a-cyclohexyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
PubChem CID169408927
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Nameethyl (E)-3-[(3aS,7aR)-3a-cyclohexyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@]12C=CCC[C@@]1(C1CCCCC1)CC(=O)O2
InChIInChI=1S/C19H26O4/c1-2-22-16(20)10-13-19-12-7-6-11-18(19,14-17(21)23-19)15-8-4-3-5-9-15/h7,10,12-13,15H,2-6,8-9,11,14H2,1H3/b13-10+/t18-,19+/m0/s1
InChIKeyNXSSTEKJTMKNIV-HEBLUMGWSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.71
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-cyclohexyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cinnamolide
CID 12303261
(1S,6R,9R,12S,16R)-6-ethenyl-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 44178646
(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
[(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e]isobenzofuran-7-yl] acetate
CID 15957671
Desoxyarticulin
CID 129907261
Triptoquinonide
CID 330544
(1S,4aS)-6-Formyl-1,4a-dimethyl-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-1,2,3,4,4a,7,8,8a-octahydro-naphthalene-1-carboxylic acid methyl ester
CID 44322197
[(1S,2R,4aS,8aS)-1,4a,5-trimethyl-7-oxo-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]methyl acetate
CID 46216680
11,13-Dehydromazdasantonin
CID 50908403
Boesenmaxane
CID 164619410
Chapecoderin C
CID 10245248
Hypopurin D
CID 11186553

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3aS,7aR)-3a-cyclohexyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3aS,7aR)-3a-cyclohexyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (CID 169408927) is ethyl (E)-3-[(3aS,7aR)-3a-cyclohexyl-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-cyclohexyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3aS,7aR)-3a-cyclohexyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is CCOC(=O)/C=C/[C@]12C=CCC[C@@]1(C1CCCCC1)CC(=O)O2.
What is the InChIKey of ethyl (E)-3-[(3aS,7aR)-3a-cyclohexyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The InChIKey is NXSSTEKJTMKNIV-HEBLUMGWSA-N. The full InChI is InChI=1S/C19H26O4/c1-2-22-16(20)10-13-19-12-7-6-11-18(19,14-17(21)23-19)15-8-4-3-5-9-15/h7,10,12-13,15H,2-6,8-9,11,14H2,1H3/b13-10+/t18-,19+/m0/s1.
What are the key properties of ethyl (E)-3-[(3aS,7aR)-3a-cyclohexyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
ethyl (E)-3-[(3aS,7aR)-3a-cyclohexyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate has a molecular weight of 318.41 g/mol, XLogP of 3.71, 4 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-cyclohexyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is sourced from PubChem (CID 169408927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).