3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

C33H40O20 — CID 74978251

IUPAC3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(COC3OC(C)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)ccc1O
InChIInChI=1S/C33H40O20/c1-10-28(52-32-25(43)20(38)15(37)8-47-32)24(42)27(45)31(49-10)48-9-18-21(39)23(41)26(44)33(51-18)53-30-22(40)19-14(36)6-12(34)7-17(19)50-29(30)11-3-4-13(35)16(5-11)46-2/h3-7,10,15,18,20-21,23-28,31-39,41-45H,8-9H2,1-2H3
InChIKeyILXMQEHIRWMDII-UHFFFAOYSA-N
MW756.66 g/mol
LogP-2.92
Rot. Bonds9

About 3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one (PubChem CID 74978251) has the molecular formula C33H40O20 and a molecular weight of 756.66 g/mol. Its IUPAC name is 3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
PubChem CID74978251
Molecular FormulaC33H40O20
Molecular Weight756.66 g/mol
Exact Mass756.21
IUPAC Name3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(COC3OC(C)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)ccc1O
InChIInChI=1S/C33H40O20/c1-10-28(52-32-25(43)20(38)15(37)8-47-32)24(42)27(45)31(49-10)48-9-18-21(39)23(41)26(44)33(51-18)53-30-22(40)19-14(36)6-12(34)7-17(19)50-29(30)11-3-4-13(35)16(5-11)46-2/h3-7,10,15,18,20-21,23-28,31-39,41-45H,8-9H2,1-2H3
InChIKeyILXMQEHIRWMDII-UHFFFAOYSA-N
XLogP-2.92
TPSA317.35 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.66
LogP ≤ 5-2.92
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Analyze 3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one with MolForge

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Related Compounds

3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 5318649
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 25102193
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3R,5S)-3,4,5-trihydroxy-6-[[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 172885191
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,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]oxychromen-4-one
CID 99668048
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 124708098
3-[6-[(3,5-dihydroxy-6-methyloxan-2-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 123188596
[(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 163104719
3-[(2S,3R,4S,5R,6S)-6-[[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 162857480
3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 11972445
3-[(2S,3S,4R,5S,6S)-3-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 162844125
[2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] acetate
CID 74978275
[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate
CID 162887065

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?
The IUPAC name of 3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one (CID 74978251) is 3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?
The canonical SMILES for 3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one is COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(COC3OC(C)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)ccc1O.
What is the InChIKey of 3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?
The InChIKey is ILXMQEHIRWMDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O20/c1-10-28(52-32-25(43)20(38)15(37)8-47-32)24(42)27(45)31(49-10)48-9-18-21(39)23(41)26(44)33(51-18)53-30-22(40)19-14(36)6-12(34)7-17(19)50-29(30)11-3-4-13(35)16(5-11)46-2/h3-7,10,15,18,20-21,23-28,31-39,41-45H,8-9H2,1-2H3.
What are the key properties of 3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?
3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one has a molecular weight of 756.66 g/mol, XLogP of -2.92, 9 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 74978251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).