[3,5-dihydroxy-2-(sulfooxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate

C22H26O16S — CID 74342620

IUPAC[3,5-dihydroxy-2-(sulfooxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate
SMILESCOc1cc(OC2OC(COS(=O)(=O)O)C(O)C(OC(=O)c3cc(O)c(O)c(O)c3)C2O)cc(OC)c1OC
InChIInChI=1S/C22H26O16S/c1-32-13-6-10(7-14(33-2)19(13)34-3)36-22-18(27)20(17(26)15(37-22)8-35-39(29,30)31)38-21(28)9-4-11(23)16(25)12(24)5-9/h4-7,15,17-18,20,22-27H,8H2,1-3H3,(H,29,30,31)
InChIKeyKNLSZQQVYGVAPL-UHFFFAOYSA-N
MW578.50 g/mol
LogP-0.30
Rot. Bonds10

About [3,5-dihydroxy-2-(sulfooxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate

[3,5-dihydroxy-2-(sulfooxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate (PubChem CID 74342620) has the molecular formula C22H26O16S and a molecular weight of 578.50 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(sulfooxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[3,5-dihydroxy-2-(sulfooxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate
PubChem CID74342620
Molecular FormulaC22H26O16S
Molecular Weight578.50 g/mol
Exact Mass578.09
IUPAC Name[3,5-dihydroxy-2-(sulfooxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate
SMILESCOc1cc(OC2OC(COS(=O)(=O)O)C(O)C(OC(=O)c3cc(O)c(O)c(O)c3)C2O)cc(OC)c1OC
InChIInChI=1S/C22H26O16S/c1-32-13-6-10(7-14(33-2)19(13)34-3)36-22-18(27)20(17(26)15(37-22)8-35-39(29,30)31)38-21(28)9-4-11(23)16(25)12(24)5-9/h4-7,15,17-18,20,22-27H,8H2,1-3H3,(H,29,30,31)
InChIKeyKNLSZQQVYGVAPL-UHFFFAOYSA-N
XLogP-0.30
TPSA237.20 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.50
LogP ≤ 5-0.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-dihydroxy-2-(sulfooxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [3,5-dihydroxy-2-(sulfooxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate (CID 74342620) is [3,5-dihydroxy-2-(sulfooxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [3,5-dihydroxy-2-(sulfooxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [3,5-dihydroxy-2-(sulfooxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate is COc1cc(OC2OC(COS(=O)(=O)O)C(O)C(OC(=O)c3cc(O)c(O)c(O)c3)C2O)cc(OC)c1OC.
What is the InChIKey of [3,5-dihydroxy-2-(sulfooxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is KNLSZQQVYGVAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O16S/c1-32-13-6-10(7-14(33-2)19(13)34-3)36-22-18(27)20(17(26)15(37-22)8-35-39(29,30)31)38-21(28)9-4-11(23)16(25)12(24)5-9/h4-7,15,17-18,20,22-27H,8H2,1-3H3,(H,29,30,31).
What are the key properties of [3,5-dihydroxy-2-(sulfooxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate?
[3,5-dihydroxy-2-(sulfooxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 578.50 g/mol, XLogP of -0.30, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-2-(sulfooxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 74342620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).