[4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate

C24H24O11 — CID 162855199

IUPAC[4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(OC(C)=O)C(O)C4O)cc3o2)cc1
InChIInChI=1S/C24H24O11/c1-11(26)32-23-19(10-25)35-24(22(30)21(23)29)33-14-7-15(27)20-16(28)9-17(34-18(20)8-14)12-3-5-13(31-2)6-4-12/h3-9,19,21-25,27,29-30H,10H2,1-2H3
InChIKeyUFFCVJORVGEQDD-UHFFFAOYSA-N
MW488.45 g/mol
LogP0.92
Rot. Bonds6

About [4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate

[4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 162855199) has the molecular formula C24H24O11 and a molecular weight of 488.45 g/mol. Its IUPAC name is [4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID162855199
Molecular FormulaC24H24O11
Molecular Weight488.45 g/mol
Exact Mass488.13
IUPAC Name[4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(OC(C)=O)C(O)C4O)cc3o2)cc1
InChIInChI=1S/C24H24O11/c1-11(26)32-23-19(10-25)35-24(22(30)21(23)29)33-14-7-15(27)20-16(28)9-17(34-18(20)8-14)12-3-5-13(31-2)6-4-12/h3-9,19,21-25,27,29-30H,10H2,1-2H3
InChIKeyUFFCVJORVGEQDD-UHFFFAOYSA-N
XLogP0.92
TPSA165.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

[4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 74977525
[(2S,3R,4S,5R,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 154496167
7-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 44575350
5-hydroxy-7-methoxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 69244238
7-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 162899924
[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162959880
7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 102316694
[4-[6-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 74977559
[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 163104958
[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163046405
bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate
CID 11968428
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 71716454

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate (CID 162855199) is [4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate is COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(OC(C)=O)C(O)C4O)cc3o2)cc1.
What is the InChIKey of [4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is UFFCVJORVGEQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O11/c1-11(26)32-23-19(10-25)35-24(22(30)21(23)29)33-14-7-15(27)20-16(28)9-17(34-18(20)8-14)12-3-5-13(31-2)6-4-12/h3-9,19,21-25,27,29-30H,10H2,1-2H3.
What are the key properties of [4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate?
[4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 488.45 g/mol, XLogP of 0.92, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 162855199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).