methyl (2R,3R)-2-(4-acetyloxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate

C22H20O7 — CID 164627487

IUPACmethyl (2R,3R)-2-(4-acetyloxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)/C=C/c1ccc2c(c1)[C@@H](C(=O)OC)[C@H](c1ccc(OC(C)=O)cc1)O2
InChIInChI=1S/C22H20O7/c1-13(23)28-16-8-6-15(7-9-16)21-20(22(25)27-3)17-12-14(4-10-18(17)29-21)5-11-19(24)26-2/h4-12,20-21H,1-3H3/b11-5+/t20-,21+/m1/s1
InChIKeyTWHQJJRCIKNOLY-WEEOSXESSA-N
MW396.40 g/mol
LogP3.19
Rot. Bonds5

About methyl (2R,3R)-2-(4-acetyloxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate

methyl (2R,3R)-2-(4-acetyloxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 164627487) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is methyl (2R,3R)-2-(4-acetyloxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-(4-acetyloxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID164627487
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Namemethyl (2R,3R)-2-(4-acetyloxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)/C=C/c1ccc2c(c1)[C@@H](C(=O)OC)[C@H](c1ccc(OC(C)=O)cc1)O2
InChIInChI=1S/C22H20O7/c1-13(23)28-16-8-6-15(7-9-16)21-20(22(25)27-3)17-12-14(4-10-18(17)29-21)5-11-19(24)26-2/h4-12,20-21H,1-3H3/b11-5+/t20-,21+/m1/s1
InChIKeyTWHQJJRCIKNOLY-WEEOSXESSA-N
XLogP3.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-(4-acetyloxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (2R,3R)-2-(4-acetyloxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate (CID 164627487) is methyl (2R,3R)-2-(4-acetyloxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-2-(4-acetyloxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-2-(4-acetyloxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate is COC(=O)/C=C/c1ccc2c(c1)[C@@H](C(=O)OC)[C@H](c1ccc(OC(C)=O)cc1)O2.
What is the InChIKey of methyl (2R,3R)-2-(4-acetyloxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is TWHQJJRCIKNOLY-WEEOSXESSA-N. The full InChI is InChI=1S/C22H20O7/c1-13(23)28-16-8-6-15(7-9-16)21-20(22(25)27-3)17-12-14(4-10-18(17)29-21)5-11-19(24)26-2/h4-12,20-21H,1-3H3/b11-5+/t20-,21+/m1/s1.
What are the key properties of methyl (2R,3R)-2-(4-acetyloxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
methyl (2R,3R)-2-(4-acetyloxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-(4-acetyloxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 164627487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).