[(4R,5S)-2,2-dimethyl-4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-dioxan-5-yl] sulfate

C11H21NO6S — CID 11808563

IUPAC[(4R,5S)-2,2-dimethyl-4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-dioxan-5-yl] sulfate
SMILESCC1(C)OC[C@H](OS(=O)(=O)[O-])[C@@H](C[NH+]2CCCC2)O1
InChIInChI=1S/C11H21NO6S/c1-11(2)16-8-10(18-19(13,14)15)9(17-11)7-12-5-3-4-6-12/h9-10H,3-8H2,1-2H3,(H,13,14,15)/t9-,10+/m1/s1
InChIKeyCXDNXOCZMLLLIY-ZJUUUORDSA-N
MW295.36 g/mol
LogP-1.34
Rot. Bonds4

About [(4R,5S)-2,2-dimethyl-4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-dioxan-5-yl] sulfate

[(4R,5S)-2,2-dimethyl-4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-dioxan-5-yl] sulfate (PubChem CID 11808563) has the molecular formula C11H21NO6S and a molecular weight of 295.36 g/mol. Its IUPAC name is [(4R,5S)-2,2-dimethyl-4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-dioxan-5-yl] sulfate.

Molecular Properties

Compound Name[(4R,5S)-2,2-dimethyl-4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-dioxan-5-yl] sulfate
PubChem CID11808563
Molecular FormulaC11H21NO6S
Molecular Weight295.36 g/mol
Exact Mass295.11
IUPAC Name[(4R,5S)-2,2-dimethyl-4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-dioxan-5-yl] sulfate
SMILESCC1(C)OC[C@H](OS(=O)(=O)[O-])[C@@H](C[NH+]2CCCC2)O1
InChIInChI=1S/C11H21NO6S/c1-11(2)16-8-10(18-19(13,14)15)9(17-11)7-12-5-3-4-6-12/h9-10H,3-8H2,1-2H3,(H,13,14,15)/t9-,10+/m1/s1
InChIKeyCXDNXOCZMLLLIY-ZJUUUORDSA-N
XLogP-1.34
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-2,2-dimethyl-4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-dioxan-5-yl] sulfate?
The IUPAC name of [(4R,5S)-2,2-dimethyl-4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-dioxan-5-yl] sulfate (CID 11808563) is [(4R,5S)-2,2-dimethyl-4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-dioxan-5-yl] sulfate.
What is the SMILES notation for [(4R,5S)-2,2-dimethyl-4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-dioxan-5-yl] sulfate?
The canonical SMILES for [(4R,5S)-2,2-dimethyl-4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-dioxan-5-yl] sulfate is CC1(C)OC[C@H](OS(=O)(=O)[O-])[C@@H](C[NH+]2CCCC2)O1.
What is the InChIKey of [(4R,5S)-2,2-dimethyl-4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-dioxan-5-yl] sulfate?
The InChIKey is CXDNXOCZMLLLIY-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H21NO6S/c1-11(2)16-8-10(18-19(13,14)15)9(17-11)7-12-5-3-4-6-12/h9-10H,3-8H2,1-2H3,(H,13,14,15)/t9-,10+/m1/s1.
What are the key properties of [(4R,5S)-2,2-dimethyl-4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-dioxan-5-yl] sulfate?
[(4R,5S)-2,2-dimethyl-4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-dioxan-5-yl] sulfate has a molecular weight of 295.36 g/mol, XLogP of -1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-2,2-dimethyl-4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-dioxan-5-yl] sulfate is sourced from PubChem (CID 11808563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).