[(2R,3R)-3-methyl-3-[[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]methyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate

C19H28O5S — CID 89105631

IUPAC[(2R,3R)-3-methyl-3-[[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]methyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCC[C@@H](C)[C@H]1O[C@@H]1C[C@@]1(C)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28O5S/c1-5-6-14(3)18-16(23-18)11-19(4)17(24-19)12-22-25(20,21)15-9-7-13(2)8-10-15/h7-10,14,16-18H,5-6,11-12H2,1-4H3/t14-,16-,17-,18-,19-/m1/s1
InChIKeyJPZHLNULNGBMFX-WSIUPNEHSA-N
MW368.50 g/mol
LogP3.45
Rot. Bonds9

About [(2R,3R)-3-methyl-3-[[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]methyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3R)-3-methyl-3-[[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]methyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 89105631) has the molecular formula C19H28O5S and a molecular weight of 368.50 g/mol. Its IUPAC name is [(2R,3R)-3-methyl-3-[[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]methyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R)-3-methyl-3-[[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]methyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID89105631
Molecular FormulaC19H28O5S
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Name[(2R,3R)-3-methyl-3-[[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]methyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCC[C@@H](C)[C@H]1O[C@@H]1C[C@@]1(C)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28O5S/c1-5-6-14(3)18-16(23-18)11-19(4)17(24-19)12-22-25(20,21)15-9-7-13(2)8-10-15/h7-10,14,16-18H,5-6,11-12H2,1-4H3/t14-,16-,17-,18-,19-/m1/s1
InChIKeyJPZHLNULNGBMFX-WSIUPNEHSA-N
XLogP3.45
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-methyl-3-[[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]methyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R)-3-methyl-3-[[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]methyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate (CID 89105631) is [(2R,3R)-3-methyl-3-[[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]methyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R)-3-methyl-3-[[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]methyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R)-3-methyl-3-[[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]methyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate is CCC[C@@H](C)[C@H]1O[C@@H]1C[C@@]1(C)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R)-3-methyl-3-[[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]methyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is JPZHLNULNGBMFX-WSIUPNEHSA-N. The full InChI is InChI=1S/C19H28O5S/c1-5-6-14(3)18-16(23-18)11-19(4)17(24-19)12-22-25(20,21)15-9-7-13(2)8-10-15/h7-10,14,16-18H,5-6,11-12H2,1-4H3/t14-,16-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3R)-3-methyl-3-[[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]methyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3R)-3-methyl-3-[[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]methyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 368.50 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-methyl-3-[[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]methyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 89105631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).