[(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl pyrrolidine-1-carbodithioate

C13H21NO7S3 — CID 71746360

IUPAC[(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl pyrrolidine-1-carbodithioate
SMILESCC1(C)O[C@H]2O[C@H](CSC(=S)N3CCCC3)[C@H](OS(=O)(=O)O)[C@H]2O1
InChIInChI=1S/C13H21NO7S3/c1-13(2)19-10-9(21-24(15,16)17)8(18-11(10)20-13)7-23-12(22)14-5-3-4-6-14/h8-11H,3-7H2,1-2H3,(H,15,16,17)/t8-,9+,10-,11-/m1/s1
InChIKeyZVCJBSXEWURXDB-LMLFDSFASA-N
MW399.51 g/mol
LogP1.16
Rot. Bonds4

About [(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl pyrrolidine-1-carbodithioate

[(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl pyrrolidine-1-carbodithioate (PubChem CID 71746360) has the molecular formula C13H21NO7S3 and a molecular weight of 399.51 g/mol. Its IUPAC name is [(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl pyrrolidine-1-carbodithioate
PubChem CID71746360
Molecular FormulaC13H21NO7S3
Molecular Weight399.51 g/mol
Exact Mass399.05
IUPAC Name[(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl pyrrolidine-1-carbodithioate
SMILESCC1(C)O[C@H]2O[C@H](CSC(=S)N3CCCC3)[C@H](OS(=O)(=O)O)[C@H]2O1
InChIInChI=1S/C13H21NO7S3/c1-13(2)19-10-9(21-24(15,16)17)8(18-11(10)20-13)7-23-12(22)14-5-3-4-6-14/h8-11H,3-7H2,1-2H3,(H,15,16,17)/t8-,9+,10-,11-/m1/s1
InChIKeyZVCJBSXEWURXDB-LMLFDSFASA-N
XLogP1.16
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl pyrrolidine-1-carbodithioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl pyrrolidine-1-carbodithioate?
The IUPAC name of [(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl pyrrolidine-1-carbodithioate (CID 71746360) is [(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl pyrrolidine-1-carbodithioate?
The canonical SMILES for [(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl pyrrolidine-1-carbodithioate is CC1(C)O[C@H]2O[C@H](CSC(=S)N3CCCC3)[C@H](OS(=O)(=O)O)[C@H]2O1.
What is the InChIKey of [(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl pyrrolidine-1-carbodithioate?
The InChIKey is ZVCJBSXEWURXDB-LMLFDSFASA-N. The full InChI is InChI=1S/C13H21NO7S3/c1-13(2)19-10-9(21-24(15,16)17)8(18-11(10)20-13)7-23-12(22)14-5-3-4-6-14/h8-11H,3-7H2,1-2H3,(H,15,16,17)/t8-,9+,10-,11-/m1/s1.
What are the key properties of [(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl pyrrolidine-1-carbodithioate?
[(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl pyrrolidine-1-carbodithioate has a molecular weight of 399.51 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6R,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 71746360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).