6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

C28H32O14 — CID 155371190

IUPAC6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESCC1(C)OC(OC2C(c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)OC(CO)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C28H32O14/c1-28(2)26(38)22(36)23(37)27(42-28)41-25-21(35)19(33)16(9-29)40-24(25)18-13(32)8-15-17(20(18)34)12(31)7-14(39-15)10-3-5-11(30)6-4-10/h3-8,16,19,21-27,29-30,32-38H,9H2,1-2H3
InChIKeyIEOUXVILKMKLSY-UHFFFAOYSA-N
MW592.55 g/mol
LogP-0.67
Rot. Bonds5

About 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 155371190) has the molecular formula C28H32O14 and a molecular weight of 592.55 g/mol. Its IUPAC name is 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID155371190
Molecular FormulaC28H32O14
Molecular Weight592.55 g/mol
Exact Mass592.18
IUPAC Name6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESCC1(C)OC(OC2C(c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)OC(CO)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C28H32O14/c1-28(2)26(38)22(36)23(37)27(42-28)41-25-21(35)19(33)16(9-29)40-24(25)18-13(32)8-15-17(20(18)34)12(31)7-14(39-15)10-3-5-11(30)6-4-10/h3-8,16,19,21-27,29-30,32-38H,9H2,1-2H3
InChIKeyIEOUXVILKMKLSY-UHFFFAOYSA-N
XLogP-0.67
TPSA239.97 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 5-0.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one with MolForge

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Related Compounds

6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162942272
6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 154831638
6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 74977563
6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 163104503
6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 162910204
[2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
CID 85270271
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-olate
CID 25202838
(2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102105684
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163001136
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]chromen-4-one
CID 24862012
6-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 95224407
6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 95224408

Frequently Asked Questions

What is the IUPAC name of 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (CID 155371190) is 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is CC1(C)OC(OC2C(c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)OC(CO)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is IEOUXVILKMKLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O14/c1-28(2)26(38)22(36)23(37)27(42-28)41-25-21(35)19(33)16(9-29)40-24(25)18-13(32)8-15-17(20(18)34)12(31)7-14(39-15)10-3-5-11(30)6-4-10/h3-8,16,19,21-27,29-30,32-38H,9H2,1-2H3.
What are the key properties of 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 592.55 g/mol, XLogP of -0.67, 5 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 155371190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).