[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate

C23H30O10S2 — CID 140976378

IUPAC[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate
SMILESCC(C)=C(OS(=O)(=O)c1ccc(C)cc1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H30O10S2/c1-14(2)23(33-35(30,31)18-11-7-16(4)8-12-18)22(27)21(26)20(25)19(24)13-32-34(28,29)17-9-5-15(3)6-10-17/h5-12,19-22,24-27H,13H2,1-4H3/t19-,20+,21+,22-/m1/s1
InChIKeyFJYNUFSJHIIPHF-CLAROIROSA-N
MW530.62 g/mol
LogP1.15
Rot. Bonds11

About [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate

[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate (PubChem CID 140976378) has the molecular formula C23H30O10S2 and a molecular weight of 530.62 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate
PubChem CID140976378
Molecular FormulaC23H30O10S2
Molecular Weight530.62 g/mol
Exact Mass530.13
IUPAC Name[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate
SMILESCC(C)=C(OS(=O)(=O)c1ccc(C)cc1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H30O10S2/c1-14(2)23(33-35(30,31)18-11-7-16(4)8-12-18)22(27)21(26)20(25)19(24)13-32-34(28,29)17-9-5-15(3)6-10-17/h5-12,19-22,24-27H,13H2,1-4H3/t19-,20+,21+,22-/m1/s1
InChIKeyFJYNUFSJHIIPHF-CLAROIROSA-N
XLogP1.15
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 88663681
[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 71772462
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 24812666
[2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate
CID 143952282
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate (CID 140976378) is [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate is CC(C)=C(OS(=O)(=O)c1ccc(C)cc1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate?
The InChIKey is FJYNUFSJHIIPHF-CLAROIROSA-N. The full InChI is InChI=1S/C23H30O10S2/c1-14(2)23(33-35(30,31)18-11-7-16(4)8-12-18)22(27)21(26)20(25)19(24)13-32-34(28,29)17-9-5-15(3)6-10-17/h5-12,19-22,24-27H,13H2,1-4H3/t19-,20+,21+,22-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate?
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate has a molecular weight of 530.62 g/mol, XLogP of 1.15, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 140976378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).