[3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl hydrogen sulfate

C14H20O11S — CID 163047588

IUPAC[3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl hydrogen sulfate
SMILESO=S(=O)(O)OCC1OC(Oc2cc(CCO)ccc2O)C(O)C(O)C1O
InChIInChI=1S/C14H20O11S/c15-4-3-7-1-2-8(16)9(5-7)24-14-13(19)12(18)11(17)10(25-14)6-23-26(20,21)22/h1-2,5,10-19H,3-4,6H2,(H,20,21,22)
InChIKeyMIFBBUMQPIZMTL-UHFFFAOYSA-N
MW396.37 g/mol
LogP-2.07
Rot. Bonds7

About [3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl hydrogen sulfate

[3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl hydrogen sulfate (PubChem CID 163047588) has the molecular formula C14H20O11S and a molecular weight of 396.37 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl hydrogen sulfate
PubChem CID163047588
Molecular FormulaC14H20O11S
Molecular Weight396.37 g/mol
Exact Mass396.07
IUPAC Name[3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl hydrogen sulfate
SMILESO=S(=O)(O)OCC1OC(Oc2cc(CCO)ccc2O)C(O)C(O)C1O
InChIInChI=1S/C14H20O11S/c15-4-3-7-1-2-8(16)9(5-7)24-14-13(19)12(18)11(17)10(25-14)6-23-26(20,21)22/h1-2,5,10-19H,3-4,6H2,(H,20,21,22)
InChIKeyMIFBBUMQPIZMTL-UHFFFAOYSA-N
XLogP-2.07
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 5-2.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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 [3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl hydrogen sulfate?
The IUPAC name of [3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl hydrogen sulfate (CID 163047588) is [3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl hydrogen sulfate.
What is the SMILES notation for [3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl hydrogen sulfate is O=S(=O)(O)OCC1OC(Oc2cc(CCO)ccc2O)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl hydrogen sulfate?
The InChIKey is MIFBBUMQPIZMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O11S/c15-4-3-7-1-2-8(16)9(5-7)24-14-13(19)12(18)11(17)10(25-14)6-23-26(20,21)22/h1-2,5,10-19H,3-4,6H2,(H,20,21,22).
What are the key properties of [3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl hydrogen sulfate?
[3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl hydrogen sulfate has a molecular weight of 396.37 g/mol, XLogP of -2.07, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 163047588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).