[(1R,2R,3S)-2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl] 4-methylbenzenesulfonate

C20H24O5S — CID 12996906

IUPAC[(1R,2R,3S)-2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl] 4-methylbenzenesulfonate
SMILESCO[C@]1(c2ccccc2)CC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@]1(C)O
InChIInChI=1S/C20H24O5S/c1-15-9-11-17(12-10-15)26(22,23)25-18-13-14-20(24-3,19(18,2)21)16-7-5-4-6-8-16/h4-12,18,21H,13-14H2,1-3H3/t18-,19-,20+/m1/s1
InChIKeyMZTOJPUQBHJEQZ-AQNXPRMDSA-N
MW376.47 g/mol
LogP3.16
Rot. Bonds5

About [(1R,2R,3S)-2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl] 4-methylbenzenesulfonate

[(1R,2R,3S)-2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl] 4-methylbenzenesulfonate (PubChem CID 12996906) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is [(1R,2R,3S)-2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,3S)-2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl] 4-methylbenzenesulfonate
PubChem CID12996906
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Name[(1R,2R,3S)-2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl] 4-methylbenzenesulfonate
SMILESCO[C@]1(c2ccccc2)CC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@]1(C)O
InChIInChI=1S/C20H24O5S/c1-15-9-11-17(12-10-15)26(22,23)25-18-13-14-20(24-3,19(18,2)21)16-7-5-4-6-8-16/h4-12,18,21H,13-14H2,1-3H3/t18-,19-,20+/m1/s1
InChIKeyMZTOJPUQBHJEQZ-AQNXPRMDSA-N
XLogP3.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Hydroxymethyl-2,3-bis-(4-methanesulfonylphenyl)tetrahydrofuran-3-ol
CID 44424016
(2S)-2-(Benzyloxy)-3-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13678405
[(3S,4R,5S,6S)-3-hydroxy-4,6-dimethyl-5-phenylmethoxyoctyl] 4-methylbenzenesulfonate
CID 23631862
[(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 101274538
[(2R,3R)-2,3-dihydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 134882500
[(3R)-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 134882673
[(1R,2R)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate
CID 11772414
[(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate
CID 101274536
[(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate
CID 101274537
Posaconazole Impurity 308
CID 178247591
Posaconazole Impurity 309
CID 178247592
Toluene-4-sulfonic acid, 2-benzyloxy-3-hydroxy-1-hydroxymethyl-propyl ester
CID 562186

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,3S)-2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl] 4-methylbenzenesulfonate (CID 12996906) is [(1R,2R,3S)-2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,3S)-2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,3S)-2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl] 4-methylbenzenesulfonate is CO[C@]1(c2ccccc2)CC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@]1(C)O.
What is the InChIKey of [(1R,2R,3S)-2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl] 4-methylbenzenesulfonate?
The InChIKey is MZTOJPUQBHJEQZ-AQNXPRMDSA-N. The full InChI is InChI=1S/C20H24O5S/c1-15-9-11-17(12-10-15)26(22,23)25-18-13-14-20(24-3,19(18,2)21)16-7-5-4-6-8-16/h4-12,18,21H,13-14H2,1-3H3/t18-,19-,20+/m1/s1.
What are the key properties of [(1R,2R,3S)-2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl] 4-methylbenzenesulfonate?
[(1R,2R,3S)-2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl] 4-methylbenzenesulfonate has a molecular weight of 376.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 12996906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).