[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron

C17H14O10S — CID 173104909

IUPAC[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron
SMILESCOc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OS(=O)(=O)[O-])cc1OC.[H+]
InChIInChI=1S/C17H14O10S/c1-24-11-4-3-8(5-12(11)25-2)16-17(27-28(21,22)23)15(20)14-10(19)6-9(18)7-13(14)26-16/h3-7,18-19H,1-2H3,(H,21,22,23)
InChIKeyZETIGGMQUDKYJK-UHFFFAOYSA-N
MW410.36 g/mol
LogP1.84
Rot. Bonds5

About [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron

[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron (PubChem CID 173104909) has the molecular formula C17H14O10S and a molecular weight of 410.36 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron
PubChem CID173104909
Molecular FormulaC17H14O10S
Molecular Weight410.36 g/mol
Exact Mass410.03
IUPAC Name[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron
SMILESCOc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OS(=O)(=O)[O-])cc1OC.[H+]
InChIInChI=1S/C17H14O10S/c1-24-11-4-3-8(5-12(11)25-2)16-17(27-28(21,22)23)15(20)14-10(19)6-9(18)7-13(14)26-16/h3-7,18-19H,1-2H3,(H,21,22,23)
InChIKeyZETIGGMQUDKYJK-UHFFFAOYSA-N
XLogP1.84
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342
4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate
CID 90658078
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 74977626
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
5,7-dihydroxy-2-[3-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163067754
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-propan-2-yloxychromen-4-one
CID 139505486
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one
CID 14376225
[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate
CID 14630675
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 162907238
3,5,7-trihydroxy-2-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 72551449
3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 59848189

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron (CID 173104909) is [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron is COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OS(=O)(=O)[O-])cc1OC.[H+].
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron?
The InChIKey is ZETIGGMQUDKYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O10S/c1-24-11-4-3-8(5-12(11)25-2)16-17(27-28(21,22)23)15(20)14-10(19)6-9(18)7-13(14)26-16/h3-7,18-19H,1-2H3,(H,21,22,23).
What are the key properties of [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron?
[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron has a molecular weight of 410.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron is sourced from PubChem (CID 173104909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).