[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate

C12H21NO6S — CID 42601934

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)OC[C@@H]1C(=O)OCC1(C)C
InChIInChI=1S/C12H21NO6S/c1-9(14)13-5-4-6-20(16,17)19-7-10-11(15)18-8-12(10,2)3/h10H,4-8H2,1-3H3,(H,13,14)/t10-/m1/s1
InChIKeyLVSRKWWBUFZHHL-SNVBAGLBSA-N
MW307.37 g/mol
LogP0.06
Rot. Bonds7

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate (PubChem CID 42601934) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate
PubChem CID42601934
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)OC[C@@H]1C(=O)OCC1(C)C
InChIInChI=1S/C12H21NO6S/c1-9(14)13-5-4-6-20(16,17)19-7-10-11(15)18-8-12(10,2)3/h10H,4-8H2,1-3H3,(H,13,14)/t10-/m1/s1
InChIKeyLVSRKWWBUFZHHL-SNVBAGLBSA-N
XLogP0.06
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate (CID 42601934) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate is CC(=O)NCCCS(=O)(=O)OC[C@@H]1C(=O)OCC1(C)C.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate?
The InChIKey is LVSRKWWBUFZHHL-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-9(14)13-5-4-6-20(16,17)19-7-10-11(15)18-8-12(10,2)3/h10H,4-8H2,1-3H3,(H,13,14)/t10-/m1/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate has a molecular weight of 307.37 g/mol, XLogP of 0.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate is sourced from PubChem (CID 42601934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).