(2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane

C19H30O5S — CID 11728375

IUPAC(2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane
SMILESCOCC[C@@H]1CCC(S(=O)(=O)c2ccc(C)cc2)CC[C@H](COC)O1
InChIInChI=1S/C19H30O5S/c1-15-4-8-18(9-5-15)25(20,21)19-10-6-16(12-13-22-2)24-17(7-11-19)14-23-3/h4-5,8-9,16-17,19H,6-7,10-14H2,1-3H3/t16-,17+,19?/m0/s1
InChIKeyXHPNHPPJUDQNLQ-PZEDNMLSSA-N
MW370.51 g/mol
LogP3.15
Rot. Bonds7

About (2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane

(2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane (PubChem CID 11728375) has the molecular formula C19H30O5S and a molecular weight of 370.51 g/mol. Its IUPAC name is (2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane.

Molecular Properties

Compound Name(2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane
PubChem CID11728375
Molecular FormulaC19H30O5S
Molecular Weight370.51 g/mol
Exact Mass370.18
IUPAC Name(2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane
SMILESCOCC[C@@H]1CCC(S(=O)(=O)c2ccc(C)cc2)CC[C@H](COC)O1
InChIInChI=1S/C19H30O5S/c1-15-4-8-18(9-5-15)25(20,21)19-10-6-16(12-13-22-2)24-17(7-11-19)14-23-3/h4-5,8-9,16-17,19H,6-7,10-14H2,1-3H3/t16-,17+,19?/m0/s1
InChIKeyXHPNHPPJUDQNLQ-PZEDNMLSSA-N
XLogP3.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane with MolForge

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Related Compounds

(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium;4-methylbenzenesulfonate
CID 44304128
Sulfonium, dimethyl((tetrahydro-2-furanyl)methyl)-, 4-methylbenzenesulfonate (1:1)
CID 3062268
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
Sulfonium, dimethyl(3-(tetrahydro-2-furanyl)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062274
Sulfonium, dimethyl((tetrahydro-2H-pyran-2-yl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062276
Sulfonium, dimethyl(2-(tetrahydro-2H-pyran-2-yl)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062278
Dimethyl-2-(tetrahydro-2-furanyl)ethylsulfonium
CID 24846345
3-[(4-Methylsulfonylphenyl)methyl]-7,8,12,13-tetraoxaspiro[5.7]tridecane
CID 44447861
1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
CID 56659316
1-[2-(Cyclohexen-1-ylmethoxy)-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 13842671
2-Hydroxy-3-(octadecyloxy)propyl 4-methylbenzenesulfonate
CID 11092300
(R)-1-O-Hexadecyl-3-(p-toluenesulfonyl)-glycerol
CID 11113448

Frequently Asked Questions

What is the IUPAC name of (2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane?
The IUPAC name of (2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane (CID 11728375) is (2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane.
What is the SMILES notation for (2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane?
The canonical SMILES for (2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane is COCC[C@@H]1CCC(S(=O)(=O)c2ccc(C)cc2)CC[C@H](COC)O1.
What is the InChIKey of (2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane?
The InChIKey is XHPNHPPJUDQNLQ-PZEDNMLSSA-N. The full InChI is InChI=1S/C19H30O5S/c1-15-4-8-18(9-5-15)25(20,21)19-10-6-16(12-13-22-2)24-17(7-11-19)14-23-3/h4-5,8-9,16-17,19H,6-7,10-14H2,1-3H3/t16-,17+,19?/m0/s1.
What are the key properties of (2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane?
(2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane has a molecular weight of 370.51 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane is sourced from PubChem (CID 11728375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).