[(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate

C26H28O9 — CID 101073259

IUPAC[(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate
SMILESCOc1cc(C2Oc3c(OC)cc(/C=C/COC(C)=O)cc3C2COC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C26H28O9/c1-15(27)32-10-6-7-18-11-20-21(14-33-16(2)28)25(35-26(20)24(12-18)31-5)19-8-9-22(34-17(3)29)23(13-19)30-4/h6-9,11-13,21,25H,10,14H2,1-5H3/b7-6+
InChIKeyGREYSPLHEFRZST-VOTSOKGWSA-N
MW484.50 g/mol
LogP3.99
Rot. Bonds9

About [(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate

[(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate (PubChem CID 101073259) has the molecular formula C26H28O9 and a molecular weight of 484.50 g/mol. Its IUPAC name is [(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate
PubChem CID101073259
Molecular FormulaC26H28O9
Molecular Weight484.50 g/mol
Exact Mass484.17
IUPAC Name[(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate
SMILESCOc1cc(C2Oc3c(OC)cc(/C=C/COC(C)=O)cc3C2COC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C26H28O9/c1-15(27)32-10-6-7-18-11-20-21(14-33-16(2)28)25(35-26(20)24(12-18)31-5)19-8-9-22(34-17(3)29)23(13-19)30-4/h6-9,11-13,21,25H,10,14H2,1-5H3/b7-6+
InChIKeyGREYSPLHEFRZST-VOTSOKGWSA-N
XLogP3.99
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.99
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

[(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
CID 14729918
[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
3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate
CID 14542812
[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
CID 10644549
3-[(2R,3S)-3-(benzoyloxymethyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl benzoate
CID 162948003
[(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 637139
3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
[(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate
CID 46938439
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate
CID 176589640
3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate
CID 162915010
4-[3-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 71439988

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate?
The IUPAC name of [(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate (CID 101073259) is [(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate is COc1cc(C2Oc3c(OC)cc(/C=C/COC(C)=O)cc3C2COC(C)=O)ccc1OC(C)=O.
What is the InChIKey of [(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate?
The InChIKey is GREYSPLHEFRZST-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H28O9/c1-15(27)32-10-6-7-18-11-20-21(14-33-16(2)28)25(35-26(20)24(12-18)31-5)19-8-9-22(34-17(3)29)23(13-19)30-4/h6-9,11-13,21,25H,10,14H2,1-5H3/b7-6+.
What are the key properties of [(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate?
[(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate has a molecular weight of 484.50 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate is sourced from PubChem (CID 101073259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).