3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate

C16H15O11S2- — CID 131834275

IUPAC3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate
SMILESCOc1ccc(C2Oc3cc(S(=O)O)c([O-])c(O)c3CC2O)cc1OS(=O)(=O)O
InChIInChI=1S/C16H16O11S2/c1-25-10-3-2-7(4-12(10)27-29(22,23)24)16-9(17)5-8-11(26-16)6-13(28(20)21)15(19)14(8)18/h2-4,6,9,16-19H,5H2,1H3,(H,20,21)(H,22,23,24)/p-1
InChIKeyDCRRXXMWVUQDOK-UHFFFAOYSA-M
MW447.42 g/mol
LogP0.27
Rot. Bonds5

About 3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate

3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate (PubChem CID 131834275) has the molecular formula C16H15O11S2- and a molecular weight of 447.42 g/mol. Its IUPAC name is 3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate.

Molecular Properties

Compound Name3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate
PubChem CID131834275
Molecular FormulaC16H15O11S2-
Molecular Weight447.42 g/mol
Exact Mass447.01
IUPAC Name3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate
SMILESCOc1ccc(C2Oc3cc(S(=O)O)c([O-])c(O)c3CC2O)cc1OS(=O)(=O)O
InChIInChI=1S/C16H16O11S2/c1-25-10-3-2-7(4-12(10)27-29(22,23)24)16-9(17)5-8-11(26-16)6-13(28(20)21)15(19)14(8)18/h2-4,6,9,16-19H,5H2,1H3,(H,20,21)(H,22,23,24)/p-1
InChIKeyDCRRXXMWVUQDOK-UHFFFAOYSA-M
XLogP0.27
TPSA182.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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
3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid
CID 131834139
[2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
CID 71579211
[2-methoxy-4-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl] hydrogen sulfate
CID 71251657
[(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
(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-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate
CID 86271617
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 3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate?
The IUPAC name of 3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate (CID 131834275) is 3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate.
What is the SMILES notation for 3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate?
The canonical SMILES for 3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate is COc1ccc(C2Oc3cc(S(=O)O)c([O-])c(O)c3CC2O)cc1OS(=O)(=O)O.
What is the InChIKey of 3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate?
The InChIKey is DCRRXXMWVUQDOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16O11S2/c1-25-10-3-2-7(4-12(10)27-29(22,23)24)16-9(17)5-8-11(26-16)6-13(28(20)21)15(19)14(8)18/h2-4,6,9,16-19H,5H2,1H3,(H,20,21)(H,22,23,24)/p-1.
What are the key properties of 3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate?
3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate has a molecular weight of 447.42 g/mol, XLogP of 0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate is sourced from PubChem (CID 131834275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).