3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid

C16H16O11S2 — CID 131834139

IUPAC3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid
SMILESCOc1cc(C2Oc3cc(O)c(O)c(S(=O)O)c3CC2O)ccc1OS(=O)(=O)O
InChIInChI=1S/C16H16O11S2/c1-25-13-4-7(2-3-11(13)27-29(22,23)24)15-10(18)5-8-12(26-15)6-9(17)14(19)16(8)28(20)21/h2-4,6,10,15,17-19H,5H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyCQXXSJPMRNXYQY-UHFFFAOYSA-N
MW448.43 g/mol
LogP0.91
Rot. Bonds5

About 3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid

3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid (PubChem CID 131834139) has the molecular formula C16H16O11S2 and a molecular weight of 448.43 g/mol. Its IUPAC name is 3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid.

Molecular Properties

Compound Name3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid
PubChem CID131834139
Molecular FormulaC16H16O11S2
Molecular Weight448.43 g/mol
Exact Mass448.01
IUPAC Name3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid
SMILESCOc1cc(C2Oc3cc(O)c(O)c(S(=O)O)c3CC2O)ccc1OS(=O)(=O)O
InChIInChI=1S/C16H16O11S2/c1-25-13-4-7(2-3-11(13)27-29(22,23)24)15-10(18)5-8-12(26-15)6-9(17)14(19)16(8)28(20)21/h2-4,6,10,15,17-19H,5H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyCQXXSJPMRNXYQY-UHFFFAOYSA-N
XLogP0.91
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid
CID 131834276
3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate
CID 131834275
[2-methoxy-4-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl] hydrogen sulfate
CID 71251657
[2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
CID 71579211
[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
CID 71579213
azane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
CID 71579212
[3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
CID 78119649
[3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
CID 76956539
[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate
CID 162817191
(3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
CID 102352404
2-(4-methoxy-3-phenylmethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 146393584
2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 607273

Frequently Asked Questions

What is the IUPAC name of 3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid?
The IUPAC name of 3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid (CID 131834139) is 3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid.
What is the SMILES notation for 3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid?
The canonical SMILES for 3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid is COc1cc(C2Oc3cc(O)c(O)c(S(=O)O)c3CC2O)ccc1OS(=O)(=O)O.
What is the InChIKey of 3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid?
The InChIKey is CQXXSJPMRNXYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O11S2/c1-25-13-4-7(2-3-11(13)27-29(22,23)24)15-10(18)5-8-12(26-15)6-9(17)14(19)16(8)28(20)21/h2-4,6,10,15,17-19H,5H2,1H3,(H,20,21)(H,22,23,24).
What are the key properties of 3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid?
3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid has a molecular weight of 448.43 g/mol, XLogP of 0.91, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid is sourced from PubChem (CID 131834139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).