[(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate

C24H32O10S2 — CID 10768901

IUPAC[(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@]1(C)O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](COS(=O)(=O)c2ccc(C)cc2)O[C@@]1(C)OC
InChIInChI=1S/C24H32O10S2/c1-17-7-11-19(12-8-17)35(25,26)31-15-21-22(34-24(4,30-6)23(3,29-5)33-21)16-32-36(27,28)20-13-9-18(2)10-14-20/h7-14,21-22H,15-16H2,1-6H3/t21-,22-,23+,24+/m0/s1
InChIKeyCIZLVXBAALAMNQ-CJRSTVEYSA-N
MW544.64 g/mol
LogP2.92
Rot. Bonds10

About [(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate

[(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10768901) has the molecular formula C24H32O10S2 and a molecular weight of 544.64 g/mol. Its IUPAC name is [(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID10768901
Molecular FormulaC24H32O10S2
Molecular Weight544.64 g/mol
Exact Mass544.14
IUPAC Name[(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@]1(C)O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](COS(=O)(=O)c2ccc(C)cc2)O[C@@]1(C)OC
InChIInChI=1S/C24H32O10S2/c1-17-7-11-19(12-8-17)35(25,26)31-15-21-22(34-24(4,30-6)23(3,29-5)33-21)16-32-36(27,28)20-13-9-18(2)10-14-20/h7-14,21-22H,15-16H2,1-6H3/t21-,22-,23+,24+/m0/s1
InChIKeyCIZLVXBAALAMNQ-CJRSTVEYSA-N
XLogP2.92
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

Triethylene glycol di-p-tosylate
CID 316652
2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
3,6,9,12-Tetraoxatetradecane-1,14-diyl bis(4-methylbenzenesulfonate)
CID 361968
Diethylene glycol ditosylate
CID 316659
Hexaethylene Glycol Di-p-toluenesulfonate
CID 428918
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
Tetraethylene glycol ditosylate
CID 3706987
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
(4R-trans)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethyl bis(toluene-p-sulphonate)
CID 97446
(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 275953
(S)-(1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 57722840

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate (CID 10768901) is [(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate is CO[C@]1(C)O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](COS(=O)(=O)c2ccc(C)cc2)O[C@@]1(C)OC.
What is the InChIKey of [(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is CIZLVXBAALAMNQ-CJRSTVEYSA-N. The full InChI is InChI=1S/C24H32O10S2/c1-17-7-11-19(12-8-17)35(25,26)31-15-21-22(34-24(4,30-6)23(3,29-5)33-21)16-32-36(27,28)20-13-9-18(2)10-14-20/h7-14,21-22H,15-16H2,1-6H3/t21-,22-,23+,24+/m0/s1.
What are the key properties of [(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 544.64 g/mol, XLogP of 2.92, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10768901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).