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

C17H26O6S — CID 134916491

IUPACmethyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate
SMILESCOCO[C@@H](C(C)C)[C@@H](C)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26O6S/c1-12(2)15(23-11-21-4)13(3)16(17(18)22-5)24(19,20)14-9-7-6-8-10-14/h6-10,12-13,15-16H,11H2,1-5H3/t13-,15+,16?/m1/s1
InChIKeyUDZXJKXFPCEICZ-YISXUXMPSA-N
MW358.46 g/mol
LogP2.28
Rot. Bonds9

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

methyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate (PubChem CID 134916491) has the molecular formula C17H26O6S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate.

Molecular Properties

Compound Namemethyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate
PubChem CID134916491
Molecular FormulaC17H26O6S
Molecular Weight358.46 g/mol
Exact Mass358.15
IUPAC Namemethyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate
SMILESCOCO[C@@H](C(C)C)[C@@H](C)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26O6S/c1-12(2)15(23-11-21-4)13(3)16(17(18)22-5)24(19,20)14-9-7-6-8-10-14/h6-10,12-13,15-16H,11H2,1-5H3/t13-,15+,16?/m1/s1
InChIKeyUDZXJKXFPCEICZ-YISXUXMPSA-N
XLogP2.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.28
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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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628
methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate
CID 11727248
4-(Benzenesulfonyl)-5-(2-methylpropyl)oxolan-2-one
CID 13865190
4-(Benzenesulfonyl)-5-cyclohexyloxolan-2-one
CID 13865191
Ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate
CID 53235972
methyl (1S,5S)-5-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 101686029
methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate
CID 102238796
Methyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate
CID 134872424
Methyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate
CID 134872651
methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate
CID 134886565
Tert-butyl 6-(benzenesulfonyl)-4-methylhexanoate
CID 134886658

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate?
The IUPAC name of methyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate (CID 134916491) is methyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate.
What is the SMILES notation for methyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate?
The canonical SMILES for methyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate is COCO[C@@H](C(C)C)[C@@H](C)C(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate?
The InChIKey is UDZXJKXFPCEICZ-YISXUXMPSA-N. The full InChI is InChI=1S/C17H26O6S/c1-12(2)15(23-11-21-4)13(3)16(17(18)22-5)24(19,20)14-9-7-6-8-10-14/h6-10,12-13,15-16H,11H2,1-5H3/t13-,15+,16?/m1/s1.
What are the key properties of methyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate?
methyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate has a molecular weight of 358.46 g/mol, XLogP of 2.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate is sourced from PubChem (CID 134916491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).