[2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate

C16H12O11S — CID 131835076

IUPAC[2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate
SMILESCOc1c(O)cc2oc(-c3ccc(O)c(OS(=O)(=O)O)c3)c(O)c(=O)c2c1O
InChIInChI=1S/C16H12O11S/c1-25-16-8(18)5-10-11(13(16)20)12(19)14(21)15(26-10)6-2-3-7(17)9(4-6)27-28(22,23)24/h2-5,17-18,20-21H,1H3,(H,22,23,24)
InChIKeyMEQVPFQDDJWDBK-UHFFFAOYSA-N
MW412.33 g/mol
LogP1.47
Rot. Bonds4

About [2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate

[2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate (PubChem CID 131835076) has the molecular formula C16H12O11S and a molecular weight of 412.33 g/mol. Its IUPAC name is [2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate
PubChem CID131835076
Molecular FormulaC16H12O11S
Molecular Weight412.33 g/mol
Exact Mass412.01
IUPAC Name[2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate
SMILESCOc1c(O)cc2oc(-c3ccc(O)c(OS(=O)(=O)O)c3)c(O)c(=O)c2c1O
InChIInChI=1S/C16H12O11S/c1-25-16-8(18)5-10-11(13(16)20)12(19)14(21)15(26-10)6-2-3-7(17)9(4-6)27-28(22,23)24/h2-5,17-18,20-21H,1H3,(H,22,23,24)
InChIKeyMEQVPFQDDJWDBK-UHFFFAOYSA-N
XLogP1.47
TPSA183.96 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-iodo-6-methoxychromen-4-one
CID 167110086
[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate
CID 14630675
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one
CID 5317287
2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one
CID 46700870
[2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate
CID 138612850
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162943322
4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde
CID 142903601
3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
CID 141478271
3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethylchromen-4-one
CID 56946608
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one
CID 161246973
3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 178063472
5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one
CID 163023602

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate?
The IUPAC name of [2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate (CID 131835076) is [2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate.
What is the SMILES notation for [2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate?
The canonical SMILES for [2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate is COc1c(O)cc2oc(-c3ccc(O)c(OS(=O)(=O)O)c3)c(O)c(=O)c2c1O.
What is the InChIKey of [2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate?
The InChIKey is MEQVPFQDDJWDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O11S/c1-25-16-8(18)5-10-11(13(16)20)12(19)14(21)15(26-10)6-2-3-7(17)9(4-6)27-28(22,23)24/h2-5,17-18,20-21H,1H3,(H,22,23,24).
What are the key properties of [2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate?
[2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate has a molecular weight of 412.33 g/mol, XLogP of 1.47, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate is sourced from PubChem (CID 131835076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).