[(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate

C22H28O5S — CID 11784462

IUPAC[(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2[C@H](C)[C@@H](COCc3ccccc3)C[C@@H]2O)cc1
InChIInChI=1S/C22H28O5S/c1-16-8-10-20(11-9-16)28(24,25)27-15-21-17(2)19(12-22(21)23)14-26-13-18-6-4-3-5-7-18/h3-11,17,19,21-23H,12-15H2,1-2H3/t17-,19-,21+,22+/m1/s1
InChIKeyWDBWYBRHNVLGSK-IVOMFYJKSA-N
MW404.53 g/mol
LogP3.55
Rot. Bonds8

About [(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate

[(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate (PubChem CID 11784462) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is [(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
PubChem CID11784462
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name[(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2[C@H](C)[C@@H](COCc3ccccc3)C[C@@H]2O)cc1
InChIInChI=1S/C22H28O5S/c1-16-8-10-20(11-9-16)28(24,25)27-15-21-17(2)19(12-22(21)23)14-26-13-18-6-4-3-5-7-18/h3-11,17,19,21-23H,12-15H2,1-2H3/t17-,19-,21+,22+/m1/s1
InChIKeyWDBWYBRHNVLGSK-IVOMFYJKSA-N
XLogP3.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
3-Benzyloxypropyl p-toluenesulfonate
CID 85592909
1-(Benzyloxy)-3-[(4-methylbenzenesulfonyl)oxy]propan-2-ol
CID 4669333
[(2S,3R)-2-fluoro-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 140879255
(2-Fluoro-3-hydroxy-4-phenylmethoxybutyl) 4-methylbenzenesulfonate
CID 142742208
(2S)-2-(Benzyloxy)-3-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13678405
[(1R,2R,3S)-2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl] 4-methylbenzenesulfonate
CID 12996906
[(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate
CID 23631862
(2s,3s)-5-(Benzyloxy)-3-hydroxy-2-methylpentyl 4-methylbenzenesulfonate
CID 44542412
[(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 101274538
(+)-[1s,2s,3r]-2,3-Bis(benzyloxymethyl)-1-cyclobutyl tosylate
CID 129675777

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate (CID 11784462) is [(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2[C@H](C)[C@@H](COCc3ccccc3)C[C@@H]2O)cc1.
What is the InChIKey of [(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate?
The InChIKey is WDBWYBRHNVLGSK-IVOMFYJKSA-N. The full InChI is InChI=1S/C22H28O5S/c1-16-8-10-20(11-9-16)28(24,25)27-15-21-17(2)19(12-22(21)23)14-26-13-18-6-4-3-5-7-18/h3-11,17,19,21-23H,12-15H2,1-2H3/t17-,19-,21+,22+/m1/s1.
What are the key properties of [(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate?
[(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate has a molecular weight of 404.53 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11784462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).