4-[[6-[5-[3-(1-benzofuran-5-yl)propanoyl]-4-hydroxy-2-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid

C28H30O11 — CID 21362367

IUPAC4-[[6-[5-[3-(1-benzofuran-5-yl)propanoyl]-4-hydroxy-2-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCc1cc(O)c(C(=O)CCc2ccc3occc3c2)cc1C1OC(COC(=O)CCC(=O)O)C(O)C(O)C1O
InChIInChI=1S/C28H30O11/c1-14-10-20(30)18(19(29)4-2-15-3-5-21-16(11-15)8-9-37-21)12-17(14)28-27(36)26(35)25(34)22(39-28)13-38-24(33)7-6-23(31)32/h3,5,8-12,22,25-28,30,34-36H,2,4,6-7,13H2,1H3,(H,31,32)
InChIKeyYZZCCBVEACWDIO-UHFFFAOYSA-N
MW542.54 g/mol
LogP2.19
Rot. Bonds10

About 4-[[6-[5-[3-(1-benzofuran-5-yl)propanoyl]-4-hydroxy-2-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid

4-[[6-[5-[3-(1-benzofuran-5-yl)propanoyl]-4-hydroxy-2-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 21362367) has the molecular formula C28H30O11 and a molecular weight of 542.54 g/mol. Its IUPAC name is 4-[[6-[5-[3-(1-benzofuran-5-yl)propanoyl]-4-hydroxy-2-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[6-[5-[3-(1-benzofuran-5-yl)propanoyl]-4-hydroxy-2-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID21362367
Molecular FormulaC28H30O11
Molecular Weight542.54 g/mol
Exact Mass542.18
IUPAC Name4-[[6-[5-[3-(1-benzofuran-5-yl)propanoyl]-4-hydroxy-2-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCc1cc(O)c(C(=O)CCc2ccc3occc3c2)cc1C1OC(COC(=O)CCC(=O)O)C(O)C(O)C1O
InChIInChI=1S/C28H30O11/c1-14-10-20(30)18(19(29)4-2-15-3-5-21-16(11-15)8-9-37-21)12-17(14)28-27(36)26(35)25(34)22(39-28)13-38-24(33)7-6-23(31)32/h3,5,8-12,22,25-28,30,34-36H,2,4,6-7,13H2,1H3,(H,31,32)
InChIKeyYZZCCBVEACWDIO-UHFFFAOYSA-N
XLogP2.19
TPSA183.96 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-[[6-[5-[3-(1-benzofuran-5-yl)propanoyl]-4-hydroxy-2-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

3-(1-benzofuran-5-yl)-1-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one
CID 71065680
[6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 21362377
3-(1-benzofuran-5-yl)-1-phenylpropan-1-one
CID 140968669
[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate
CID 102340681
4-(1-benzofuran-5-yl)butan-2-one
CID 70511812
1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione
CID 58234278
3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)propan-1-one
CID 45278530
[6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate
CID 18793840
(2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid
CID 168737389
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate
CID 102239067
ethyl [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenyloxan-2-yl]methyl carbonate
CID 71570396
1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one
CID 10553848

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[5-[3-(1-benzofuran-5-yl)propanoyl]-4-hydroxy-2-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[6-[5-[3-(1-benzofuran-5-yl)propanoyl]-4-hydroxy-2-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid (CID 21362367) is 4-[[6-[5-[3-(1-benzofuran-5-yl)propanoyl]-4-hydroxy-2-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[6-[5-[3-(1-benzofuran-5-yl)propanoyl]-4-hydroxy-2-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[6-[5-[3-(1-benzofuran-5-yl)propanoyl]-4-hydroxy-2-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid is Cc1cc(O)c(C(=O)CCc2ccc3occc3c2)cc1C1OC(COC(=O)CCC(=O)O)C(O)C(O)C1O.
What is the InChIKey of 4-[[6-[5-[3-(1-benzofuran-5-yl)propanoyl]-4-hydroxy-2-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is YZZCCBVEACWDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O11/c1-14-10-20(30)18(19(29)4-2-15-3-5-21-16(11-15)8-9-37-21)12-17(14)28-27(36)26(35)25(34)22(39-28)13-38-24(33)7-6-23(31)32/h3,5,8-12,22,25-28,30,34-36H,2,4,6-7,13H2,1H3,(H,31,32).
What are the key properties of 4-[[6-[5-[3-(1-benzofuran-5-yl)propanoyl]-4-hydroxy-2-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
4-[[6-[5-[3-(1-benzofuran-5-yl)propanoyl]-4-hydroxy-2-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 542.54 g/mol, XLogP of 2.19, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[5-[3-(1-benzofuran-5-yl)propanoyl]-4-hydroxy-2-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 21362367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).