[(2R,3R,4R,5R)-2,5-dihydroxy-6-(4-methylphenyl)sulfonyloxy-3,4-bis(prop-2-enoxy)hexyl] 4-methylbenzenesulfonate

C26H34O10S2 — CID 134882904

IUPAC[(2R,3R,4R,5R)-2,5-dihydroxy-6-(4-methylphenyl)sulfonyloxy-3,4-bis(prop-2-enoxy)hexyl] 4-methylbenzenesulfonate
SMILESC=CCO[C@@H]([C@H](OCC=C)[C@H](O)COS(=O)(=O)c1ccc(C)cc1)[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H34O10S2/c1-5-15-33-25(23(27)17-35-37(29,30)21-11-7-19(3)8-12-21)26(34-16-6-2)24(28)18-36-38(31,32)22-13-9-20(4)10-14-22/h5-14,23-28H,1-2,15-18H2,3-4H3/t23-,24-,25-,26-/m1/s1
InChIKeyKCUPGMLKQMFDAH-VEYUFSJPSA-N
MW570.68 g/mol
LogP2.28
Rot. Bonds17

About [(2R,3R,4R,5R)-2,5-dihydroxy-6-(4-methylphenyl)sulfonyloxy-3,4-bis(prop-2-enoxy)hexyl] 4-methylbenzenesulfonate

[(2R,3R,4R,5R)-2,5-dihydroxy-6-(4-methylphenyl)sulfonyloxy-3,4-bis(prop-2-enoxy)hexyl] 4-methylbenzenesulfonate (PubChem CID 134882904) has the molecular formula C26H34O10S2 and a molecular weight of 570.68 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,5-dihydroxy-6-(4-methylphenyl)sulfonyloxy-3,4-bis(prop-2-enoxy)hexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2,5-dihydroxy-6-(4-methylphenyl)sulfonyloxy-3,4-bis(prop-2-enoxy)hexyl] 4-methylbenzenesulfonate
PubChem CID134882904
Molecular FormulaC26H34O10S2
Molecular Weight570.68 g/mol
Exact Mass570.16
IUPAC Name[(2R,3R,4R,5R)-2,5-dihydroxy-6-(4-methylphenyl)sulfonyloxy-3,4-bis(prop-2-enoxy)hexyl] 4-methylbenzenesulfonate
SMILESC=CCO[C@@H]([C@H](OCC=C)[C@H](O)COS(=O)(=O)c1ccc(C)cc1)[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H34O10S2/c1-5-15-33-25(23(27)17-35-37(29,30)21-11-7-19(3)8-12-21)26(34-16-6-2)24(28)18-36-38(31,32)22-13-9-20(4)10-14-22/h5-14,23-28H,1-2,15-18H2,3-4H3/t23-,24-,25-,26-/m1/s1
InChIKeyKCUPGMLKQMFDAH-VEYUFSJPSA-N
XLogP2.28
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,5-dihydroxy-6-(4-methylphenyl)sulfonyloxy-3,4-bis(prop-2-enoxy)hexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4R,5R)-2,5-dihydroxy-6-(4-methylphenyl)sulfonyloxy-3,4-bis(prop-2-enoxy)hexyl] 4-methylbenzenesulfonate (CID 134882904) is [(2R,3R,4R,5R)-2,5-dihydroxy-6-(4-methylphenyl)sulfonyloxy-3,4-bis(prop-2-enoxy)hexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R)-2,5-dihydroxy-6-(4-methylphenyl)sulfonyloxy-3,4-bis(prop-2-enoxy)hexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4R,5R)-2,5-dihydroxy-6-(4-methylphenyl)sulfonyloxy-3,4-bis(prop-2-enoxy)hexyl] 4-methylbenzenesulfonate is C=CCO[C@@H]([C@H](OCC=C)[C@H](O)COS(=O)(=O)c1ccc(C)cc1)[C@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-2,5-dihydroxy-6-(4-methylphenyl)sulfonyloxy-3,4-bis(prop-2-enoxy)hexyl] 4-methylbenzenesulfonate?
The InChIKey is KCUPGMLKQMFDAH-VEYUFSJPSA-N. The full InChI is InChI=1S/C26H34O10S2/c1-5-15-33-25(23(27)17-35-37(29,30)21-11-7-19(3)8-12-21)26(34-16-6-2)24(28)18-36-38(31,32)22-13-9-20(4)10-14-22/h5-14,23-28H,1-2,15-18H2,3-4H3/t23-,24-,25-,26-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2,5-dihydroxy-6-(4-methylphenyl)sulfonyloxy-3,4-bis(prop-2-enoxy)hexyl] 4-methylbenzenesulfonate?
[(2R,3R,4R,5R)-2,5-dihydroxy-6-(4-methylphenyl)sulfonyloxy-3,4-bis(prop-2-enoxy)hexyl] 4-methylbenzenesulfonate has a molecular weight of 570.68 g/mol, XLogP of 2.28, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2,5-dihydroxy-6-(4-methylphenyl)sulfonyloxy-3,4-bis(prop-2-enoxy)hexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134882904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).