ethyl (2S,3S)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate

C22H22O6 — CID 162665890

IUPACethyl (2S,3S)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)[C@H](C(=O)OCC)[C@@H](c1ccc(O)cc1)O2
InChIInChI=1S/C22H22O6/c1-3-26-19(24)12-6-14-5-11-18-17(13-14)20(22(25)27-4-2)21(28-18)15-7-9-16(23)10-8-15/h5-13,20-21,23H,3-4H2,1-2H3/b12-6+/t20-,21+/m0/s1
InChIKeyZDHDELOOYHGHNX-OTSBJTLCSA-N
MW382.41 g/mol
LogP3.75
Rot. Bonds6

About ethyl (2S,3S)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate

ethyl (2S,3S)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 162665890) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is ethyl (2S,3S)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID162665890
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Nameethyl (2S,3S)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)[C@H](C(=O)OCC)[C@@H](c1ccc(O)cc1)O2
InChIInChI=1S/C22H22O6/c1-3-26-19(24)12-6-14-5-11-18-17(13-14)20(22(25)27-4-2)21(28-18)15-7-9-16(23)10-8-15/h5-13,20-21,23H,3-4H2,1-2H3/b12-6+/t20-,21+/m0/s1
InChIKeyZDHDELOOYHGHNX-OTSBJTLCSA-N
XLogP3.75
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl (2S,3S)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate (CID 162665890) is ethyl (2S,3S)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl (2S,3S)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate is CCOC(=O)/C=C/c1ccc2c(c1)[C@H](C(=O)OCC)[C@@H](c1ccc(O)cc1)O2.
What is the InChIKey of ethyl (2S,3S)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is ZDHDELOOYHGHNX-OTSBJTLCSA-N. The full InChI is InChI=1S/C22H22O6/c1-3-26-19(24)12-6-14-5-11-18-17(13-14)20(22(25)27-4-2)21(28-18)15-7-9-16(23)10-8-15/h5-13,20-21,23H,3-4H2,1-2H3/b12-6+/t20-,21+/m0/s1.
What are the key properties of ethyl (2S,3S)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
ethyl (2S,3S)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 382.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 162665890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).