5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one

C33H40O22 — CID 74978445

IUPAC5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
SMILESO=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(OC3OC(CO)C(O)C(O)C3O)c(O)c12
InChIInChI=1S/C33H40O22/c34-6-13-17(38)22(43)25(46)31(51-13)50-12-5-11-16(20(41)29(12)54-32-26(47)23(44)18(39)14(7-35)52-32)21(42)30(28(49-11)9-1-3-10(37)4-2-9)55-33-27(48)24(45)19(40)15(8-36)53-33/h1-5,13-15,17-19,22-27,31-41,43-48H,6-8H2
InChIKeyZYJKKAOXNQVUMQ-UHFFFAOYSA-N
MW788.66 g/mol
LogP-5.59
Rot. Bonds10

About 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one

5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one (PubChem CID 74978445) has the molecular formula C33H40O22 and a molecular weight of 788.66 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
PubChem CID74978445
Molecular FormulaC33H40O22
Molecular Weight788.66 g/mol
Exact Mass788.20
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
SMILESO=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(OC3OC(CO)C(O)C(O)C3O)c(O)c12
InChIInChI=1S/C33H40O22/c34-6-13-17(38)22(43)25(46)31(51-13)50-12-5-11-16(20(41)29(12)54-32-26(47)23(44)18(39)14(7-35)52-32)21(42)30(28(49-11)9-1-3-10(37)4-2-9)55-33-27(48)24(45)19(40)15(8-36)53-33/h1-5,13-15,17-19,22-27,31-41,43-48H,6-8H2
InChIKeyZYJKKAOXNQVUMQ-UHFFFAOYSA-N
XLogP-5.59
TPSA368.81 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.66
LogP ≤ 5-5.59
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

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Related Compounds

5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162848548
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163035311
7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163015123
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 123932777
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 72551446
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51521834
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 102465134
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 86326415
5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 100903569
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162915074
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 159761177
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 5491604

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one?
The IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one (CID 74978445) is 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one.
What is the SMILES notation for 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one?
The canonical SMILES for 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one is O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(OC3OC(CO)C(O)C(O)C3O)c(O)c12.
What is the InChIKey of 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one?
The InChIKey is ZYJKKAOXNQVUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O22/c34-6-13-17(38)22(43)25(46)31(51-13)50-12-5-11-16(20(41)29(12)54-32-26(47)23(44)18(39)14(7-35)52-32)21(42)30(28(49-11)9-1-3-10(37)4-2-9)55-33-27(48)24(45)19(40)15(8-36)53-33/h1-5,13-15,17-19,22-27,31-41,43-48H,6-8H2.
What are the key properties of 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one?
5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one has a molecular weight of 788.66 g/mol, XLogP of -5.59, 10 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one is sourced from PubChem (CID 74978445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).