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

C16H16O11S2 — CID 131834276

IUPAC3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid
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)
InChIKeyDCRRXXMWVUQDOK-UHFFFAOYSA-N
MW448.43 g/mol
LogP0.91
Rot. Bonds5

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

3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid (PubChem CID 131834276) has the molecular formula C16H16O11S2 and a molecular weight of 448.43 g/mol. Its IUPAC name is 3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid.

Molecular Properties

Compound Name3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid
PubChem CID131834276
Molecular FormulaC16H16O11S2
Molecular Weight448.43 g/mol
Exact Mass448.01
IUPAC Name3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid
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)
InChIKeyDCRRXXMWVUQDOK-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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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid?
The IUPAC name of 3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid (CID 131834276) is 3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid.
What is the SMILES notation for 3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid?
The canonical SMILES for 3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid is COc1ccc(C2Oc3cc(S(=O)O)c(O)c(O)c3CC2O)cc1OS(=O)(=O)O.
What is the InChIKey of 3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid?
The InChIKey is DCRRXXMWVUQDOK-UHFFFAOYSA-N. 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).
What are the key properties of 3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid?
3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-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 3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid is sourced from PubChem (CID 131834276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).