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

C16H24O10S — CID 74087011

IUPAC[4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl] hydrogen sulfate
SMILESCOc1ccc(CCCOC2OC(CO)C(O)C(O)C2OS(=O)(=O)O)cc1
InChIInChI=1S/C16H24O10S/c1-23-11-6-4-10(5-7-11)3-2-8-24-16-15(26-27(20,21)22)14(19)13(18)12(9-17)25-16/h4-7,12-19H,2-3,8-9H2,1H3,(H,20,21,22)
InChIKeyNFHUINPPHVBFGH-UHFFFAOYSA-N
MW408.43 g/mol
LogP-0.73
Rot. Bonds9

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

[4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl] hydrogen sulfate (PubChem CID 74087011) has the molecular formula C16H24O10S and a molecular weight of 408.43 g/mol. Its IUPAC name is [4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl] hydrogen sulfate
PubChem CID74087011
Molecular FormulaC16H24O10S
Molecular Weight408.43 g/mol
Exact Mass408.11
IUPAC Name[4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl] hydrogen sulfate
SMILESCOc1ccc(CCCOC2OC(CO)C(O)C(O)C2OS(=O)(=O)O)cc1
InChIInChI=1S/C16H24O10S/c1-23-11-6-4-10(5-7-11)3-2-8-24-16-15(26-27(20,21)22)14(19)13(18)12(9-17)25-16/h4-7,12-19H,2-3,8-9H2,1H3,(H,20,21,22)
InChIKeyNFHUINPPHVBFGH-UHFFFAOYSA-N
XLogP-0.73
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-methoxyphenyl)propoxy]oxan-3-yl] hydrogen sulfate?
The IUPAC name of [4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl] hydrogen sulfate (CID 74087011) is [4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl] hydrogen sulfate.
What is the SMILES notation for [4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl] hydrogen sulfate?
The canonical SMILES for [4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl] hydrogen sulfate is COc1ccc(CCCOC2OC(CO)C(O)C(O)C2OS(=O)(=O)O)cc1.
What is the InChIKey of [4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl] hydrogen sulfate?
The InChIKey is NFHUINPPHVBFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O10S/c1-23-11-6-4-10(5-7-11)3-2-8-24-16-15(26-27(20,21)22)14(19)13(18)12(9-17)25-16/h4-7,12-19H,2-3,8-9H2,1H3,(H,20,21,22).
What are the key properties of [4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl] hydrogen sulfate?
[4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl] hydrogen sulfate has a molecular weight of 408.43 g/mol, XLogP of -0.73, 9 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-[3-(4-methoxyphenyl)propoxy]oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 74087011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).