5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one

C21H20O8 — CID 143010037

IUPAC5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2cc(OC3CCCC(CO)O3)c(O)c(O)c12
InChIInChI=1S/C21H20O8/c22-10-13-2-1-3-18(27-13)29-17-9-16-19(21(26)20(17)25)14(24)8-15(28-16)11-4-6-12(23)7-5-11/h4-9,13,18,22-23,25-26H,1-3,10H2
InChIKeyVVJLZZVJCIZZHO-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.84
Rot. Bonds4

About 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one

5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 143010037) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID143010037
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2cc(OC3CCCC(CO)O3)c(O)c(O)c12
InChIInChI=1S/C21H20O8/c22-10-13-2-1-3-18(27-13)29-17-9-16-19(21(26)20(17)25)14(24)8-15(28-16)11-4-6-12(23)7-5-11/h4-9,13,18,22-23,25-26H,1-3,10H2
InChIKeyVVJLZZVJCIZZHO-UHFFFAOYSA-N
XLogP2.84
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one;ethane;6-(hydroxymethyl)oxane-3,4-diol
CID 143010036
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 11968946
(2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 130323940
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 3084390
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74977846
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
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one
CID 162817904
5,6-dihydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 623002
5,6-dihydroxy-2-phenyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 22855482
5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;dihydrate
CID 71586942
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 129359888
6-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162838486

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one (CID 143010037) is 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one is O=c1cc(-c2ccc(O)cc2)oc2cc(OC3CCCC(CO)O3)c(O)c(O)c12.
What is the InChIKey of 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is VVJLZZVJCIZZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O8/c22-10-13-2-1-3-18(27-13)29-17-9-16-19(21(26)20(17)25)14(24)8-15(28-16)11-4-6-12(23)7-5-11/h4-9,13,18,22-23,25-26H,1-3,10H2.
What are the key properties of 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one?
5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 400.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 143010037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).