[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate

C17H24O6S — CID 134850671

IUPAC[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESC=CC[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](C)[C@H]1O
InChIInChI=1S/C17H24O6S/c1-4-5-14-16(18)12(3)17(19)15(23-14)10-22-24(20,21)13-8-6-11(2)7-9-13/h4,6-9,12,14-19H,1,5,10H2,2-3H3/t12-,14+,15+,16-,17+/m1/s1
InChIKeySWFDZKDBFVMCNT-GWFJUFKTSA-N
MW356.44 g/mol
LogP1.40
Rot. Bonds6

About [(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate

[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134850671) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID134850671
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Name[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESC=CC[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](C)[C@H]1O
InChIInChI=1S/C17H24O6S/c1-4-5-14-16(18)12(3)17(19)15(23-14)10-22-24(20,21)13-8-6-11(2)7-9-13/h4,6-9,12,14-19H,1,5,10H2,2-3H3/t12-,14+,15+,16-,17+/m1/s1
InChIKeySWFDZKDBFVMCNT-GWFJUFKTSA-N
XLogP1.40
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(1R,2R)-2-hydroxycyclohexyl 4-methylbenzenesulfonate
CID 10934531
1,6-Bis-O-(4-methylbenzene-1-sulfonyl)hexitol
CID 34205
[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10496529
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
[(2R,3R)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87811172
2-Hydroxycyclohexyl 4-methylbenzenesulfonate
CID 566836
[(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate
CID 11098137
2-Hydroxycyclohexyl p-toluenesulfonate
CID 88302563
(2,3-Dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate
CID 313004
2,5-Anhydro-1-O-(4-tolylsulfonyl)mannitol
CID 192214
[(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 135076035
[5-[(2,2-Dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 72967150

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate (CID 134850671) is [(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate is C=CC[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](C)[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is SWFDZKDBFVMCNT-GWFJUFKTSA-N. The full InChI is InChI=1S/C17H24O6S/c1-4-5-14-16(18)12(3)17(19)15(23-14)10-22-24(20,21)13-8-6-11(2)7-9-13/h4,6-9,12,14-19H,1,5,10H2,2-3H3/t12-,14+,15+,16-,17+/m1/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 356.44 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134850671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).