[4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate

C16H30O13S — CID 130265726

About [4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate

[4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 130265726) has the molecular formula C16H30O13S and a molecular weight of 462.47 g/mol. Its IUPAC name is [4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 130265726
• Molecular Formula: C16H30O13S
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.14
• IUPAC Name: [4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: COC1C(COS(=O)(=O)O)OC(OC2C(O)C(CO)OC(C)C2OC)C(OC)C1O
• InChI: InChI=1S/C16H30O13S/c1-7-12(23-2)14(10(18)8(5-17)27-7)29-16-15(25-4)11(19)13(24-3)9(28-16)6-26-30(20,21)22/h7-19H,5-6H2,1-4H3,(H,20,21,22)
• InChIKey: RQCDCJICJGYKAM-UHFFFAOYSA-N
• XLogP: -2.54
• TPSA: 179.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate (CID 130265726) is [4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate is COC1C(COS(=O)(=O)O)OC(OC2C(O)C(CO)OC(C)C2OC)C(OC)C1O.

What is the InChIKey of [4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is RQCDCJICJGYKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O13S/c1-7-12(23-2)14(10(18)8(5-17)27-7)29-16-15(25-4)11(19)13(24-3)9(28-16)6-26-30(20,21)22/h7-19H,5-6H2,1-4H3,(H,20,21,22).

What are the key properties of [4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate?

[4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 462.47 g/mol, XLogP of -2.54, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 130265726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).