[(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate

C27H32O8S2 — CID 142829606

IUPAC[(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]([C@H](O)[C@@H](O)C(OCc2ccccc2)SCc2ccccc2)[C@H](O)CO)cc1
InChIInChI=1S/C27H32O8S2/c1-19-12-14-22(15-13-19)37(32,33)35-26(23(29)16-28)24(30)25(31)27(34-17-20-8-4-2-5-9-20)36-18-21-10-6-3-7-11-21/h2-15,23-31H,16-18H2,1H3/t23-,24-,25-,26-,27?/m1/s1
InChIKeyHZKWTRUMNCRGII-OGJKZRMOSA-N
MW548.68 g/mol
LogP2.62
Rot. Bonds14

About [(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate

[(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate (PubChem CID 142829606) has the molecular formula C27H32O8S2 and a molecular weight of 548.68 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate
PubChem CID142829606
Molecular FormulaC27H32O8S2
Molecular Weight548.68 g/mol
Exact Mass548.15
IUPAC Name[(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]([C@H](O)[C@@H](O)C(OCc2ccccc2)SCc2ccccc2)[C@H](O)CO)cc1
InChIInChI=1S/C27H32O8S2/c1-19-12-14-22(15-13-19)37(32,33)35-26(23(29)16-28)24(30)25(31)27(34-17-20-8-4-2-5-9-20)36-18-21-10-6-3-7-11-21/h2-15,23-31H,16-18H2,1H3/t23-,24-,25-,26-,27?/m1/s1
InChIKeyHZKWTRUMNCRGII-OGJKZRMOSA-N
XLogP2.62
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

5-Hydroxymethyl-2,3-bis-(4-methanesulfonylphenyl)tetrahydrofuran-3-ol
CID 44424016
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
[(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate
CID 14085263
1-(Benzyloxy)-3-[(4-methylbenzenesulfonyl)oxy]propan-2-ol
CID 4669333
[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 6610885
(2R,3R,4S,5R,6S)-4,5-Bis(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran-3-ol
CID 10886062
(2S,3R,4R,5R,6R)-4,5-Bis(benzyloxy)-6-((benzyloxy)methyl)-2-(phenylthio)tetrahydro-2H-pyran-3-ol
CID 10886063
Phenyl 2,3,4-tri-O-benzyl-1-thio-beta-D-glucopyranoside
CID 10929617
Phenyl 3,4,6-tris-O-(phenylmethyl)-1-thio-beta-D-galactopyranoside
CID 11145987
[3,4,5-Tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 14260530

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate (CID 142829606) is [(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]([C@H](O)[C@@H](O)C(OCc2ccccc2)SCc2ccccc2)[C@H](O)CO)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is HZKWTRUMNCRGII-OGJKZRMOSA-N. The full InChI is InChI=1S/C27H32O8S2/c1-19-12-14-22(15-13-19)37(32,33)35-26(23(29)16-28)24(30)25(31)27(34-17-20-8-4-2-5-9-20)36-18-21-10-6-3-7-11-21/h2-15,23-31H,16-18H2,1H3/t23-,24-,25-,26-,27?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate?
[(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 548.68 g/mol, XLogP of 2.62, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 142829606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).