ethyl (2R,3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate

C18H28O6S — CID 10339257

IUPACethyl (2R,3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate
SMILESCCOC(=O)[C@@H]([C@H](C)[C@@H](OCOC)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28O6S/c1-6-23-18(19)17(14(4)16(13(2)3)24-12-22-5)25(20,21)15-10-8-7-9-11-15/h7-11,13-14,16-17H,6,12H2,1-5H3/t14-,16+,17-/m1/s1
InChIKeyZLXYPXLQQYHKFO-HYVNUMGLSA-N
MW372.48 g/mol
LogP2.67
Rot. Bonds10

About ethyl (2R,3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate

ethyl (2R,3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate (PubChem CID 10339257) has the molecular formula C18H28O6S and a molecular weight of 372.48 g/mol. Its IUPAC name is ethyl (2R,3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate.

Molecular Properties

Compound Nameethyl (2R,3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate
PubChem CID10339257
Molecular FormulaC18H28O6S
Molecular Weight372.48 g/mol
Exact Mass372.16
IUPAC Nameethyl (2R,3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate
SMILESCCOC(=O)[C@@H]([C@H](C)[C@@H](OCOC)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28O6S/c1-6-23-18(19)17(14(4)16(13(2)3)24-12-22-5)25(20,21)15-10-8-7-9-11-15/h7-11,13-14,16-17H,6,12H2,1-5H3/t14-,16+,17-/m1/s1
InChIKeyZLXYPXLQQYHKFO-HYVNUMGLSA-N
XLogP2.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate?
The IUPAC name of ethyl (2R,3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate (CID 10339257) is ethyl (2R,3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate.
What is the SMILES notation for ethyl (2R,3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate?
The canonical SMILES for ethyl (2R,3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate is CCOC(=O)[C@@H]([C@H](C)[C@@H](OCOC)C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (2R,3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate?
The InChIKey is ZLXYPXLQQYHKFO-HYVNUMGLSA-N. The full InChI is InChI=1S/C18H28O6S/c1-6-23-18(19)17(14(4)16(13(2)3)24-12-22-5)25(20,21)15-10-8-7-9-11-15/h7-11,13-14,16-17H,6,12H2,1-5H3/t14-,16+,17-/m1/s1.
What are the key properties of ethyl (2R,3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate?
ethyl (2R,3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate has a molecular weight of 372.48 g/mol, XLogP of 2.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate is sourced from PubChem (CID 10339257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).