3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one

C24H25FO8 — CID 58981639

IUPAC3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one
SMILESCc1cc(O)c(C(=O)CCc2ccc3occc3c2)c(OC2OC(CO)C(F)C(O)C2O)c1
InChIInChI=1S/C24H25FO8/c1-12-8-16(28)20(15(27)4-2-13-3-5-17-14(10-13)6-7-31-17)18(9-12)32-24-23(30)22(29)21(25)19(11-26)33-24/h3,5-10,19,21-24,26,28-30H,2,4,11H2,1H3
InChIKeyUPJUUKXTGVPHBQ-UHFFFAOYSA-N
MW460.45 g/mol
LogP2.42
Rot. Bonds7

About 3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one

3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one (PubChem CID 58981639) has the molecular formula C24H25FO8 and a molecular weight of 460.45 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one.

Molecular Properties

Compound Name3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one
PubChem CID58981639
Molecular FormulaC24H25FO8
Molecular Weight460.45 g/mol
Exact Mass460.15
IUPAC Name3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one
SMILESCc1cc(O)c(C(=O)CCc2ccc3occc3c2)c(OC2OC(CO)C(F)C(O)C2O)c1
InChIInChI=1S/C24H25FO8/c1-12-8-16(28)20(15(27)4-2-13-3-5-17-14(10-13)6-7-31-17)18(9-12)32-24-23(30)22(29)21(25)19(11-26)33-24/h3,5-10,19,21-24,26,28-30H,2,4,11H2,1H3
InChIKeyUPJUUKXTGVPHBQ-UHFFFAOYSA-N
XLogP2.42
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate
CID 18793840
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
methyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
CID 57030361
3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 155890160
1-[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 7059602
1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane
CID 158803639
1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 68519297
1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 101049645
1-[2-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one
CID 10723908
3-(3,4-dihydroxyphenyl)-1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 171363575
3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 10813318

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one?
The IUPAC name of 3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one (CID 58981639) is 3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one.
What is the SMILES notation for 3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one?
The canonical SMILES for 3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one is Cc1cc(O)c(C(=O)CCc2ccc3occc3c2)c(OC2OC(CO)C(F)C(O)C2O)c1.
What is the InChIKey of 3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one?
The InChIKey is UPJUUKXTGVPHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO8/c1-12-8-16(28)20(15(27)4-2-13-3-5-17-14(10-13)6-7-31-17)18(9-12)32-24-23(30)22(29)21(25)19(11-26)33-24/h3,5-10,19,21-24,26,28-30H,2,4,11H2,1H3.
What are the key properties of 3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one?
3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one has a molecular weight of 460.45 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one is sourced from PubChem (CID 58981639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).