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

C25H28O8 — CID 71065680

IUPAC3-(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
SMILESCCC1O[C@@H](Oc2cc(C)cc(O)c2C(=O)CCc2ccc3occc3c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H28O8/c1-3-18-22(28)23(29)24(30)25(32-18)33-20-11-13(2)10-17(27)21(20)16(26)6-4-14-5-7-19-15(12-14)8-9-31-19/h5,7-12,18,22-25,27-30H,3-4,6H2,1-2H3/t18?,22-,23+,24?,25+/m1/s1
InChIKeyBSOVTLAFWQGHGU-ZPDLKFQWSA-N
MW456.49 g/mol
LogP2.86
Rot. Bonds7

About 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

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 (PubChem CID 71065680) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID71065680
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name3-(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
SMILESCCC1O[C@@H](Oc2cc(C)cc(O)c2C(=O)CCc2ccc3occc3c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H28O8/c1-3-18-22(28)23(29)24(30)25(32-18)33-20-11-13(2)10-17(27)21(20)16(26)6-4-14-5-7-19-15(12-14)8-9-31-19/h5,7-12,18,22-25,27-30H,3-4,6H2,1-2H3/t18?,22-,23+,24?,25+/m1/s1
InChIKeyBSOVTLAFWQGHGU-ZPDLKFQWSA-N
XLogP2.86
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
[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
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
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
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-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 170394070
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
[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl nonadecanoate
CID 71716160

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1O[C@@H](Oc2cc(C)cc(O)c2C(=O)CCc2ccc3occc3c2)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is BSOVTLAFWQGHGU-ZPDLKFQWSA-N. The full InChI is InChI=1S/C25H28O8/c1-3-18-22(28)23(29)24(30)25(32-18)33-20-11-13(2)10-17(27)21(20)16(26)6-4-14-5-7-19-15(12-14)8-9-31-19/h5,7-12,18,22-25,27-30H,3-4,6H2,1-2H3/t18?,22-,23+,24?,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 456.49 g/mol, XLogP of 2.86, 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-[(2S,4S,5S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one is sourced from PubChem (CID 71065680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).