[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate

C18H16O11S — CID 14630675

IUPAC[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate
SMILESCOc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OS(=O)(=O)O)cc1O
InChIInChI=1S/C18H16O11S/c1-25-10-5-4-8(6-9(10)19)16-18(29-30(22,23)24)15(21)13-11(28-16)7-12(26-2)17(27-3)14(13)20/h4-7,19-20H,1-3H3,(H,22,23,24)
InChIKeyNSLLNIWBDJKTNH-UHFFFAOYSA-N
MW440.38 g/mol
LogP2.08
Rot. Bonds6

About [5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate

[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate (PubChem CID 14630675) has the molecular formula C18H16O11S and a molecular weight of 440.38 g/mol. Its IUPAC name is [5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate
PubChem CID14630675
Molecular FormulaC18H16O11S
Molecular Weight440.38 g/mol
Exact Mass440.04
IUPAC Name[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate
SMILESCOc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OS(=O)(=O)O)cc1O
InChIInChI=1S/C18H16O11S/c1-25-10-5-4-8(6-9(10)19)16-18(29-30(22,23)24)15(21)13-11(28-16)7-12(26-2)17(27-3)14(13)20/h4-7,19-20H,1-3H3,(H,22,23,24)
InChIKeyNSLLNIWBDJKTNH-UHFFFAOYSA-N
XLogP2.08
TPSA161.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 52.08
H-Bond Donors ≤ 53
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-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one
CID 5317287
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-(hydroxymethyl)-3-methoxychromen-4-one
CID 58667503
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
[4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
CID 124519226
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74978483
[2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate
CID 131835076
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one
CID 14376225
[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron
CID 173104909
5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 90657483
3,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one
CID 155537028
4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde
CID 142903601
8-(dimethylamino)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one
CID 46211779

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate?
The IUPAC name of [5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate (CID 14630675) is [5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate.
What is the SMILES notation for [5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate?
The canonical SMILES for [5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate is COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OS(=O)(=O)O)cc1O.
What is the InChIKey of [5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate?
The InChIKey is NSLLNIWBDJKTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O11S/c1-25-10-5-4-8(6-9(10)19)16-18(29-30(22,23)24)15(21)13-11(28-16)7-12(26-2)17(27-3)14(13)20/h4-7,19-20H,1-3H3,(H,22,23,24).
What are the key properties of [5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate?
[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate has a molecular weight of 440.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate is sourced from PubChem (CID 14630675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).