[(2R,3S,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate

C26H28O11 — CID 25124148

IUPAC[(2R,3S,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](CC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)O[C@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C26H28O11/c1-11-24(35-12(2)27)26(36-13(3)28)23(33)20(34-11)10-17-22(32)21-18(31)8-16(30)9-19(21)37-25(17)14-4-6-15(29)7-5-14/h4-9,11,17,20,23-26,29-31,33H,10H2,1-3H3/t11-,17?,20-,23-,24+,25?,26-/m1/s1
InChIKeySLSJSQVGWJJVOB-URUPGVJMSA-N
MW516.50 g/mol
LogP2.14
Rot. Bonds5

About [(2R,3S,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate

[(2R,3S,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 25124148) has the molecular formula C26H28O11 and a molecular weight of 516.50 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID25124148
Molecular FormulaC26H28O11
Molecular Weight516.50 g/mol
Exact Mass516.16
IUPAC Name[(2R,3S,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](CC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)O[C@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C26H28O11/c1-11-24(35-12(2)27)26(36-13(3)28)23(33)20(34-11)10-17-22(32)21-18(31)8-16(30)9-19(21)37-25(17)14-4-6-15(29)7-5-14/h4-9,11,17,20,23-26,29-31,33H,10H2,1-3H3/t11-,17?,20-,23-,24+,25?,26-/m1/s1
InChIKeySLSJSQVGWJJVOB-URUPGVJMSA-N
XLogP2.14
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14861264
(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 6453452
[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 162987253
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 74315850
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-iodo-2,3-dihydrochromen-4-one
CID 91075614
(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 71307293
(2S,3R)-3-[(2R,3R)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 124870899
3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 24871199
(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162915885
[(2S,3R,4S,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 162998675
[(3S,6S)-4-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 134842678
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,3-dihydrochromen-4-one
CID 162856250

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate (CID 25124148) is [(2R,3S,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](O)[C@@H](CC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)O[C@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is SLSJSQVGWJJVOB-URUPGVJMSA-N. The full InChI is InChI=1S/C26H28O11/c1-11-24(35-12(2)27)26(36-13(3)28)23(33)20(34-11)10-17-22(32)21-18(31)8-16(30)9-19(21)37-25(17)14-4-6-15(29)7-5-14/h4-9,11,17,20,23-26,29-31,33H,10H2,1-3H3/t11-,17?,20-,23-,24+,25?,26-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate?
[(2R,3S,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 516.50 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 25124148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).