methyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

C22H22O12 — CID 163062723

IUPACmethyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2cc(O)c3c(c2O)OC(c2ccc(O)cc2)CC3=O)C(O)C(O)C1O
InChIInChI=1S/C22H22O12/c1-31-21(30)20-17(28)16(27)18(29)22(34-20)33-13-7-11(25)14-10(24)6-12(32-19(14)15(13)26)8-2-4-9(23)5-3-8/h2-5,7,12,16-18,20,22-23,25-29H,6H2,1H3
InChIKeyRFOZJAFRFJXRFZ-UHFFFAOYSA-N
MW478.41 g/mol
LogP-0.13
Rot. Bonds4

About methyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

methyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 163062723) has the molecular formula C22H22O12 and a molecular weight of 478.41 g/mol. Its IUPAC name is methyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID163062723
Molecular FormulaC22H22O12
Molecular Weight478.41 g/mol
Exact Mass478.11
IUPAC Namemethyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2cc(O)c3c(c2O)OC(c2ccc(O)cc2)CC3=O)C(O)C(O)C1O
InChIInChI=1S/C22H22O12/c1-31-21(30)20-17(28)16(27)18(29)22(34-20)33-13-7-11(25)14-10(24)6-12(32-19(14)15(13)26)8-2-4-9(23)5-3-8/h2-5,7,12,16-18,20,22-23,25-29H,6H2,1H3
InChIKeyRFOZJAFRFJXRFZ-UHFFFAOYSA-N
XLogP-0.13
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500478.41
LogP ≤ 5-0.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 163062613
potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylate
CID 86345481
sodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 139026117
3,4,5-trihydroxy-6-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid
CID 74430295
5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
CID 14353939
(2S,3S,4S,5R)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91153677
(2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 51693292
5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 14159526
(2S)-5-hydroxy-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 71521564
8-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 169238740
(2R)-5-hydroxy-6-(methoxymethyl)-2-(4-methoxyphenyl)-8-methyl-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162991210
8-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 25068595

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of methyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 163062723) is methyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for methyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate is COC(=O)C1OC(Oc2cc(O)c3c(c2O)OC(c2ccc(O)cc2)CC3=O)C(O)C(O)C1O.
What is the InChIKey of methyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is RFOZJAFRFJXRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O12/c1-31-21(30)20-17(28)16(27)18(29)22(34-20)33-13-7-11(25)14-10(24)6-12(32-19(14)15(13)26)8-2-4-9(23)5-3-8/h2-5,7,12,16-18,20,22-23,25-29H,6H2,1H3.
What are the key properties of methyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
methyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 478.41 g/mol, XLogP of -0.13, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 163062723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).