[(2R,3R)-3-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate

C19H28O6S — CID 87211184

IUPAC[(2R,3R)-3-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@]1(C)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28O6S/c1-5-15(20)13(3)18-16(24-18)10-19(4)17(25-19)11-23-26(21,22)14-8-6-12(2)7-9-14/h6-9,13,15-18,20H,5,10-11H2,1-4H3/t13-,15+,16-,17-,18-,19-/m1/s1
InChIKeyXBUGCSXMRCZSLM-UOBLNPGPSA-N
MW384.49 g/mol
LogP2.42
Rot. Bonds9

About [(2R,3R)-3-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3R)-3-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87211184) has the molecular formula C19H28O6S and a molecular weight of 384.49 g/mol. Its IUPAC name is [(2R,3R)-3-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R)-3-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID87211184
Molecular FormulaC19H28O6S
Molecular Weight384.49 g/mol
Exact Mass384.16
IUPAC Name[(2R,3R)-3-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@]1(C)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28O6S/c1-5-15(20)13(3)18-16(24-18)10-19(4)17(25-19)11-23-26(21,22)14-8-6-12(2)7-9-14/h6-9,13,15-18,20H,5,10-11H2,1-4H3/t13-,15+,16-,17-,18-,19-/m1/s1
InChIKeyXBUGCSXMRCZSLM-UOBLNPGPSA-N
XLogP2.42
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3R)-3-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R)-3-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate (CID 87211184) is [(2R,3R)-3-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R)-3-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R)-3-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate is CC[C@H](O)[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-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XBUGCSXMRCZSLM-UOBLNPGPSA-N. The full InChI is InChI=1S/C19H28O6S/c1-5-15(20)13(3)18-16(24-18)10-19(4)17(25-19)11-23-26(21,22)14-8-6-12(2)7-9-14/h6-9,13,15-18,20H,5,10-11H2,1-4H3/t13-,15+,16-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3R)-3-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3R)-3-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 384.49 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87211184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).