methyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate

C24H26O9 — CID 23241221

IUPACmethyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)CCc1cc(OC)c2c(c1)[C@@H](C(=O)OC)[C@H](c1ccc(OC(C)=O)c(OC)c1)O2
InChIInChI=1S/C24H26O9/c1-13(25)32-17-8-7-15(12-18(17)28-2)22-21(24(27)31-5)16-10-14(6-9-20(26)30-4)11-19(29-3)23(16)33-22/h7-8,10-12,21-22H,6,9H2,1-5H3/t21-,22+/m1/s1
InChIKeyGQYBJOJLDGOOQD-YADHBBJMSA-N
MW458.46 g/mol
LogP3.12
Rot. Bonds8

About methyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate

methyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 23241221) has the molecular formula C24H26O9 and a molecular weight of 458.46 g/mol. Its IUPAC name is methyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID23241221
Molecular FormulaC24H26O9
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Namemethyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)CCc1cc(OC)c2c(c1)[C@@H](C(=O)OC)[C@H](c1ccc(OC(C)=O)c(OC)c1)O2
InChIInChI=1S/C24H26O9/c1-13(25)32-17-8-7-15(12-18(17)28-2)22-21(24(27)31-5)16-10-14(6-9-20(26)30-4)11-19(29-3)23(16)33-22/h7-8,10-12,21-22H,6,9H2,1-5H3/t21-,22+/m1/s1
InChIKeyGQYBJOJLDGOOQD-YADHBBJMSA-N
XLogP3.12
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate
CID 14542812
methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10550456
methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 24962247
[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 9498525
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558
ethyl 2-(3-acetyloxy-4-hydroxyphenyl)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate
CID 102232162
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
[2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate
CID 163040944
methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate
CID 10637526
[(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate
CID 101073259
ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate
CID 176589640
methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate
CID 7347240

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate (CID 23241221) is methyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate is COC(=O)CCc1cc(OC)c2c(c1)[C@@H](C(=O)OC)[C@H](c1ccc(OC(C)=O)c(OC)c1)O2.
What is the InChIKey of methyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is GQYBJOJLDGOOQD-YADHBBJMSA-N. The full InChI is InChI=1S/C24H26O9/c1-13(25)32-17-8-7-15(12-18(17)28-2)22-21(24(27)31-5)16-10-14(6-9-20(26)30-4)11-19(29-3)23(16)33-22/h7-8,10-12,21-22H,6,9H2,1-5H3/t21-,22+/m1/s1.
What are the key properties of methyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
methyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 458.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 23241221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).