7-ethoxy-3-(4-ethoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

C25H28O9 — CID 101270822

IUPAC7-ethoxy-3-(4-ethoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILESCCOc1ccc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OCC)ccc3c2=O)cc1
InChIInChI=1S/C25H28O9/c1-3-31-14-7-5-13(6-8-14)16-12-33-24-15(20(16)27)9-10-17(32-4-2)19(24)25-23(30)22(29)21(28)18(11-26)34-25/h5-10,12,18,21-23,25-26,28-30H,3-4,11H2,1-2H3/t18-,21-,22+,23-,25+/m1/s1
InChIKeyPVHPLKOBHBKMAB-FLYQRFDZSA-N
MW472.49 g/mol
LogP1.77
Rot. Bonds7

About 7-ethoxy-3-(4-ethoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

7-ethoxy-3-(4-ethoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (PubChem CID 101270822) has the molecular formula C25H28O9 and a molecular weight of 472.49 g/mol. Its IUPAC name is 7-ethoxy-3-(4-ethoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.

Molecular Properties

Compound Name7-ethoxy-3-(4-ethoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
PubChem CID101270822
Molecular FormulaC25H28O9
Molecular Weight472.49 g/mol
Exact Mass472.17
IUPAC Name7-ethoxy-3-(4-ethoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILESCCOc1ccc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OCC)ccc3c2=O)cc1
InChIInChI=1S/C25H28O9/c1-3-31-14-7-5-13(6-8-14)16-12-33-24-15(20(16)27)9-10-17(32-4-2)19(24)25-23(30)22(29)21(28)18(11-26)34-25/h5-10,12,18,21-23,25-26,28-30H,3-4,11H2,1-2H3/t18-,21-,22+,23-,25+/m1/s1
InChIKeyPVHPLKOBHBKMAB-FLYQRFDZSA-N
XLogP1.77
TPSA138.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

tetrasodium;[4-oxo-3-[4-(phosphonatooxymethoxy)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxymethyl phosphate
CID 46241726
4-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-4-oxobutanoic acid
CID 74222227
3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 125038412
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid
CID 51353298
[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 2-methyl-2-nitrooxypropanoate
CID 53374992
8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 10224737
8-[(2S,3R,4R,5S,6R)-6-[dideuterio(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 50992969
7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(4-trimethylsilylphenyl)chromen-4-one
CID 24938328
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 26495997
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163028128
7-hydroxy-3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 44603213
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162923949

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-3-(4-ethoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
The IUPAC name of 7-ethoxy-3-(4-ethoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (CID 101270822) is 7-ethoxy-3-(4-ethoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.
What is the SMILES notation for 7-ethoxy-3-(4-ethoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
The canonical SMILES for 7-ethoxy-3-(4-ethoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is CCOc1ccc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OCC)ccc3c2=O)cc1.
What is the InChIKey of 7-ethoxy-3-(4-ethoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
The InChIKey is PVHPLKOBHBKMAB-FLYQRFDZSA-N. The full InChI is InChI=1S/C25H28O9/c1-3-31-14-7-5-13(6-8-14)16-12-33-24-15(20(16)27)9-10-17(32-4-2)19(24)25-23(30)22(29)21(28)18(11-26)34-25/h5-10,12,18,21-23,25-26,28-30H,3-4,11H2,1-2H3/t18-,21-,22+,23-,25+/m1/s1.
What are the key properties of 7-ethoxy-3-(4-ethoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
7-ethoxy-3-(4-ethoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one has a molecular weight of 472.49 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3-(4-ethoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is sourced from PubChem (CID 101270822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).