[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

C38H46O21 — CID 74977559

IUPAC[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
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC(C)=O)C(O)C(OC5OC(COC6OC(C)C(OC(C)=O)C(O)C6O)C(O)C(O)C5O)C4O)cc3o2)cc1
InChIInChI=1S/C38H46O21/c1-14-34(54-16(3)40)30(46)32(48)36(53-14)52-13-24-27(43)29(45)31(47)37(57-24)59-35-28(44)25(12-51-15(2)39)58-38(33(35)49)55-19-9-20(41)26-21(42)11-22(56-23(26)10-19)17-5-7-18(50-4)8-6-17/h5-11,14,24-25,27-38,41,43-49H,12-13H2,1-4H3
InChIKeyLUNOGRDZPAZLBH-UHFFFAOYSA-N
MW838.76 g/mol
LogP-1.83
Rot. Bonds12

About [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

[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 (PubChem CID 74977559) has the molecular formula C38H46O21 and a molecular weight of 838.76 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID74977559
Molecular FormulaC38H46O21
Molecular Weight838.76 g/mol
Exact Mass838.25
IUPAC Name[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
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC(C)=O)C(O)C(OC5OC(COC6OC(C)C(OC(C)=O)C(O)C6O)C(O)C(O)C5O)C4O)cc3o2)cc1
InChIInChI=1S/C38H46O21/c1-14-34(54-16(3)40)30(46)32(48)36(53-14)52-13-24-27(43)29(45)31(47)37(57-24)59-35-28(44)25(12-51-15(2)39)58-38(33(35)49)55-19-9-20(41)26-21(42)11-22(56-23(26)10-19)17-5-7-18(50-4)8-6-17/h5-11,14,24-25,27-38,41,43-49H,12-13H2,1-4H3
InChIKeyLUNOGRDZPAZLBH-UHFFFAOYSA-N
XLogP-1.83
TPSA309.26 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.76
LogP ≤ 5-1.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Analyze [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 with MolForge

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Related Compounds

[(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-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 74977558
[(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
[3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate
CID 72769336
7-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 72789000
2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
CID 162859648
[4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 162855199
[6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 85270550
5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 163011040
5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 14308521
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
[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 102157738

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC(C)=O)C(O)C(OC5OC(COC6OC(C)C(OC(C)=O)C(O)C6O)C(O)C(O)C5O)C4O)cc3o2)cc1.
What is the InChIKey of [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?
The InChIKey is LUNOGRDZPAZLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O21/c1-14-34(54-16(3)40)30(46)32(48)36(53-14)52-13-24-27(43)29(45)31(47)37(57-24)59-35-28(44)25(12-51-15(2)39)58-38(33(35)49)55-19-9-20(41)26-21(42)11-22(56-23(26)10-19)17-5-7-18(50-4)8-6-17/h5-11,14,24-25,27-38,41,43-49H,12-13H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 838.76 g/mol, XLogP of -1.83, 12 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 74977559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).