ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(2,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)prop-2-enoate

C22H28O5 — CID 142304685

IUPACethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(2,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/OC1OC(=O)C(C)=C1C)C1CCCCC2=C1C=CCC2
InChIInChI=1S/C22H28O5/c1-4-25-21(24)19(13-26-22-15(3)14(2)20(23)27-22)18-12-8-6-10-16-9-5-7-11-17(16)18/h7,11,13,18,22H,4-6,8-10,12H2,1-3H3/b19-13+
InChIKeyJCRKUHKRFKSYFF-CPNJWEJPSA-N
MW372.46 g/mol
LogP4.51
Rot. Bonds5

About ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(2,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)prop-2-enoate

ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(2,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)prop-2-enoate (PubChem CID 142304685) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(2,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(2,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)prop-2-enoate
PubChem CID142304685
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Nameethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(2,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/OC1OC(=O)C(C)=C1C)C1CCCCC2=C1C=CCC2
InChIInChI=1S/C22H28O5/c1-4-25-21(24)19(13-26-22-15(3)14(2)20(23)27-22)18-12-8-6-10-16-9-5-7-11-17(16)18/h7,11,13,18,22H,4-6,8-10,12H2,1-3H3/b19-13+
InChIKeyJCRKUHKRFKSYFF-CPNJWEJPSA-N
XLogP4.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(2,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(2,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)prop-2-enoate (CID 142304685) is ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(2,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(2,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(2,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)prop-2-enoate is CCOC(=O)/C(=C/OC1OC(=O)C(C)=C1C)C1CCCCC2=C1C=CCC2.
What is the InChIKey of ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(2,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)prop-2-enoate?
The InChIKey is JCRKUHKRFKSYFF-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H28O5/c1-4-25-21(24)19(13-26-22-15(3)14(2)20(23)27-22)18-12-8-6-10-16-9-5-7-11-17(16)18/h7,11,13,18,22H,4-6,8-10,12H2,1-3H3/b19-13+.
What are the key properties of ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(2,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)prop-2-enoate?
ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(2,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)prop-2-enoate has a molecular weight of 372.46 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(2,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)prop-2-enoate is sourced from PubChem (CID 142304685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).