[(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate

C24H34O5S — CID 23631862

IUPAC[(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate
SMILESCC[C@H](C)[C@H](OCc1ccccc1)[C@H](C)[C@@H](O)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H34O5S/c1-5-19(3)24(28-17-21-9-7-6-8-10-21)20(4)23(25)15-16-29-30(26,27)22-13-11-18(2)12-14-22/h6-14,19-20,23-25H,5,15-17H2,1-4H3/t19-,20+,23-,24-/m0/s1
InChIKeyANWBQCFIFOOOAW-KZTDQWPFSA-N
MW434.60 g/mol
LogP4.72
Rot. Bonds12

About [(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate

[(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate (PubChem CID 23631862) has the molecular formula C24H34O5S and a molecular weight of 434.60 g/mol. Its IUPAC name is [(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate
PubChem CID23631862
Molecular FormulaC24H34O5S
Molecular Weight434.60 g/mol
Exact Mass434.21
IUPAC Name[(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate
SMILESCC[C@H](C)[C@H](OCc1ccccc1)[C@H](C)[C@@H](O)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H34O5S/c1-5-19(3)24(28-17-21-9-7-6-8-10-21)20(4)23(25)15-16-29-30(26,27)22-13-11-18(2)12-14-22/h6-14,19-20,23-25H,5,15-17H2,1-4H3/t19-,20+,23-,24-/m0/s1
InChIKeyANWBQCFIFOOOAW-KZTDQWPFSA-N
XLogP4.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

1,2-Ethanediol, 1-phenyl-, 2-(4-methylbenzenesulfonate), (1R)-
CID 1726483
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
1,2-Ethanediol, 1-phenyl-, 2-(4-methylbenzenesulfonate)
CID 4371982
2-(Benzyloxy)ethyl 4-methylbenzenesulfonate
CID 561375
3-(Benzyloxy)propyl 4-methylbenzene-1-sulfonate
CID 11151365
2-(2-(2-(Benzyloxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 12853231
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
OTs-C6-OBn
CID 15525438
2-Methoxy-2-phenylethyl 4-methylbenzene-1-sulfonate
CID 3600088
3-Benzyloxypropyl p-toluenesulfonate
CID 85592909
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyoctan-3-ol
CID 102270642

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate (CID 23631862) is [(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate is CC[C@H](C)[C@H](OCc1ccccc1)[C@H](C)[C@@H](O)CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate?
The InChIKey is ANWBQCFIFOOOAW-KZTDQWPFSA-N. The full InChI is InChI=1S/C24H34O5S/c1-5-19(3)24(28-17-21-9-7-6-8-10-21)20(4)23(25)15-16-29-30(26,27)22-13-11-18(2)12-14-22/h6-14,19-20,23-25H,5,15-17H2,1-4H3/t19-,20+,23-,24-/m0/s1.
What are the key properties of [(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate?
[(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate has a molecular weight of 434.60 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23631862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).