[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl] hydrogen sulfate

C14H20O10S — CID 74083239

IUPAC[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl] hydrogen sulfate
SMILESCOc1ccc(COC2OC(CO)C(O)C(O)C2OS(=O)(=O)O)cc1
InChIInChI=1S/C14H20O10S/c1-21-9-4-2-8(3-5-9)7-22-14-13(24-25(18,19)20)12(17)11(16)10(6-15)23-14/h2-5,10-17H,6-7H2,1H3,(H,18,19,20)
InChIKeyLILHPDXFNPJEJC-UHFFFAOYSA-N
MW380.37 g/mol
LogP-1.16
Rot. Bonds7

About [4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl] hydrogen sulfate

[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl] hydrogen sulfate (PubChem CID 74083239) has the molecular formula C14H20O10S and a molecular weight of 380.37 g/mol. Its IUPAC name is [4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl] hydrogen sulfate
PubChem CID74083239
Molecular FormulaC14H20O10S
Molecular Weight380.37 g/mol
Exact Mass380.08
IUPAC Name[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl] hydrogen sulfate
SMILESCOc1ccc(COC2OC(CO)C(O)C(O)C2OS(=O)(=O)O)cc1
InChIInChI=1S/C14H20O10S/c1-21-9-4-2-8(3-5-9)7-22-14-13(24-25(18,19)20)12(17)11(16)10(6-15)23-14/h2-5,10-17H,6-7H2,1H3,(H,18,19,20)
InChIKeyLILHPDXFNPJEJC-UHFFFAOYSA-N
XLogP-1.16
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl] hydrogen sulfate?
The IUPAC name of [4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl] hydrogen sulfate (CID 74083239) is [4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl] hydrogen sulfate.
What is the SMILES notation for [4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl] hydrogen sulfate?
The canonical SMILES for [4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl] hydrogen sulfate is COc1ccc(COC2OC(CO)C(O)C(O)C2OS(=O)(=O)O)cc1.
What is the InChIKey of [4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl] hydrogen sulfate?
The InChIKey is LILHPDXFNPJEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O10S/c1-21-9-4-2-8(3-5-9)7-22-14-13(24-25(18,19)20)12(17)11(16)10(6-15)23-14/h2-5,10-17H,6-7H2,1H3,(H,18,19,20).
What are the key properties of [4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl] hydrogen sulfate?
[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl] hydrogen sulfate has a molecular weight of 380.37 g/mol, XLogP of -1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 74083239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).