3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

C22H24O12 — CID 78054226

IUPAC3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid
SMILESCOc1ccc(C2Oc3cc(O)cc(O)c3CC2O)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C22H24O12/c1-31-13-3-2-8(19-12(25)7-10-11(24)5-9(23)6-14(10)32-19)4-15(13)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)
InChIKeyPSOMCIRLFFROES-UHFFFAOYSA-N
MW480.42 g/mol
LogP-0.59
Rot. Bonds5

About 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid (PubChem CID 78054226) has the molecular formula C22H24O12 and a molecular weight of 480.42 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid
PubChem CID78054226
Molecular FormulaC22H24O12
Molecular Weight480.42 g/mol
Exact Mass480.13
IUPAC Name3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid
SMILESCOc1ccc(C2Oc3cc(O)cc(O)c3CC2O)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C22H24O12/c1-31-13-3-2-8(19-12(25)7-10-11(24)5-9(23)6-14(10)32-19)4-15(13)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)
InChIKeyPSOMCIRLFFROES-UHFFFAOYSA-N
XLogP-0.59
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500480.42
LogP ≤ 5-0.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid
CID 71511815
[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
CID 102421449
[2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
CID 71579211
2-(4-methoxy-3-phenylmethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 146393584
(3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71260072
[2-methoxy-4-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl] hydrogen sulfate
CID 71251657
[2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate
CID 86271617
(2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 122371971
(2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 122371972
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(hydroxymethyl)-6-[(2R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid
CID 101092315
2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 607273
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

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid (CID 78054226) is 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid is COc1ccc(C2Oc3cc(O)cc(O)c3CC2O)cc1OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid?
The InChIKey is PSOMCIRLFFROES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O12/c1-31-13-3-2-8(19-12(25)7-10-11(24)5-9(23)6-14(10)32-19)4-15(13)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30).
What are the key properties of 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid has a molecular weight of 480.42 g/mol, XLogP of -0.59, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 78054226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).