3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate

C26H30O9 — CID 14542812

IUPAC3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate
SMILESCOc1cc([C@H]2Oc3c(OC)cc(CCCOC(C)=O)cc3[C@@H]2COC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C26H30O9/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/h8-9,11-13,21,25H,6-7,10,14H2,1-5H3/t21-,25+/m0/s1
InChIKeyGZYBRZKGRORIHQ-SQJMNOBHSA-N
MW486.52 g/mol
LogP3.91
Rot. Bonds10

About 3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate

3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate (PubChem CID 14542812) has the molecular formula C26H30O9 and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate.

Molecular Properties

Compound Name3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate
PubChem CID14542812
Molecular FormulaC26H30O9
Molecular Weight486.52 g/mol
Exact Mass486.19
IUPAC Name3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate
SMILESCOc1cc([C@H]2Oc3c(OC)cc(CCCOC(C)=O)cc3[C@@H]2COC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C26H30O9/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/h8-9,11-13,21,25H,6-7,10,14H2,1-5H3/t21-,25+/m0/s1
InChIKeyGZYBRZKGRORIHQ-SQJMNOBHSA-N
XLogP3.91
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate
CID 101073259
methyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 23241221
[(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
3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162883416
[(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
[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
[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
4-[(3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 46898348
(2S,3R,4R,5R,6S)-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
CID 5319297
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[5-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 162865328
(2R,3R,4S,5S,6R)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10098244

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate?
The IUPAC name of 3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate (CID 14542812) is 3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate.
What is the SMILES notation for 3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate?
The canonical SMILES for 3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate is COc1cc([C@H]2Oc3c(OC)cc(CCCOC(C)=O)cc3[C@@H]2COC(C)=O)ccc1OC(C)=O.
What is the InChIKey of 3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate?
The InChIKey is GZYBRZKGRORIHQ-SQJMNOBHSA-N. The full InChI is InChI=1S/C26H30O9/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/h8-9,11-13,21,25H,6-7,10,14H2,1-5H3/t21-,25+/m0/s1.
What are the key properties of 3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate?
3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate has a molecular weight of 486.52 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate is sourced from PubChem (CID 14542812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).