[(1R,2S,3R)-3-(oxan-2-yloxy)-2-pentylcyclopentyl]methyl 4-methylbenzenesulfonate

C23H36O5S — CID 57024387

IUPAC[(1R,2S,3R)-3-(oxan-2-yloxy)-2-pentylcyclopentyl]methyl 4-methylbenzenesulfonate
SMILESCCCCC[C@H]1[C@H](COS(=O)(=O)c2ccc(C)cc2)CC[C@H]1OC1CCCCO1
InChIInChI=1S/C23H36O5S/c1-3-4-5-8-21-19(12-15-22(21)28-23-9-6-7-16-26-23)17-27-29(24,25)20-13-10-18(2)11-14-20/h10-11,13-14,19,21-23H,3-9,12,15-17H2,1-2H3/t19-,21-,22+,23?/m0/s1
InChIKeyBGGONEHJSDLNOB-ATNRPFFGSA-N
MW424.60 g/mol
LogP5.22
Rot. Bonds10

About [(1R,2S,3R)-3-(oxan-2-yloxy)-2-pentylcyclopentyl]methyl 4-methylbenzenesulfonate

[(1R,2S,3R)-3-(oxan-2-yloxy)-2-pentylcyclopentyl]methyl 4-methylbenzenesulfonate (PubChem CID 57024387) has the molecular formula C23H36O5S and a molecular weight of 424.60 g/mol. Its IUPAC name is [(1R,2S,3R)-3-(oxan-2-yloxy)-2-pentylcyclopentyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,3R)-3-(oxan-2-yloxy)-2-pentylcyclopentyl]methyl 4-methylbenzenesulfonate
PubChem CID57024387
Molecular FormulaC23H36O5S
Molecular Weight424.60 g/mol
Exact Mass424.23
IUPAC Name[(1R,2S,3R)-3-(oxan-2-yloxy)-2-pentylcyclopentyl]methyl 4-methylbenzenesulfonate
SMILESCCCCC[C@H]1[C@H](COS(=O)(=O)c2ccc(C)cc2)CC[C@H]1OC1CCCCO1
InChIInChI=1S/C23H36O5S/c1-3-4-5-8-21-19(12-15-22(21)28-23-9-6-7-16-26-23)17-27-29(24,25)20-13-10-18(2)11-14-20/h10-11,13-14,19,21-23H,3-9,12,15-17H2,1-2H3/t19-,21-,22+,23?/m0/s1
InChIKeyBGGONEHJSDLNOB-ATNRPFFGSA-N
XLogP5.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7,7-Diethoxy-3-((((4-methylphenyl)sulfonyl)oxy)methyl)bicyclo[2.2.1]hept-5-en-2-yl)methyl 4-methylbenzenesulfonate
CID 384299
2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate
CID 58641131
[(1R,2R,3S,4S)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] 4-methylbenzenesulfonate
CID 56618776
6-(Oxan-2-yloxy)hexyl 4-methylbenzenesulfonate
CID 11187413
4-Thp-butyltosylate
CID 88707047
[2-Methyl-3-[3-methyl-3-(oxan-2-yloxy)butyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 73007277
(R)-2-Octyl-alpha-tetrahydropyranyl pentagol omega-toluenesulfonate
CID 134817620
[(2S,4R,6S)-4-(methoxymethoxy)-6-propyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 134832631
[(2R)-2-[(7R,8S)-8-methyl-9-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decan-7-yl]propyl] 4-methylbenzenesulfonate
CID 134937063
[(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate
CID 162411761
4-Methylbenzenesulfinic acid, 2,8-dioxabicyclo[3.2.1]oct-6-ylmethyl ester
CID 557311
[(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
CID 10672779

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R)-3-(oxan-2-yloxy)-2-pentylcyclopentyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,3R)-3-(oxan-2-yloxy)-2-pentylcyclopentyl]methyl 4-methylbenzenesulfonate (CID 57024387) is [(1R,2S,3R)-3-(oxan-2-yloxy)-2-pentylcyclopentyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,3R)-3-(oxan-2-yloxy)-2-pentylcyclopentyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,3R)-3-(oxan-2-yloxy)-2-pentylcyclopentyl]methyl 4-methylbenzenesulfonate is CCCCC[C@H]1[C@H](COS(=O)(=O)c2ccc(C)cc2)CC[C@H]1OC1CCCCO1.
What is the InChIKey of [(1R,2S,3R)-3-(oxan-2-yloxy)-2-pentylcyclopentyl]methyl 4-methylbenzenesulfonate?
The InChIKey is BGGONEHJSDLNOB-ATNRPFFGSA-N. The full InChI is InChI=1S/C23H36O5S/c1-3-4-5-8-21-19(12-15-22(21)28-23-9-6-7-16-26-23)17-27-29(24,25)20-13-10-18(2)11-14-20/h10-11,13-14,19,21-23H,3-9,12,15-17H2,1-2H3/t19-,21-,22+,23?/m0/s1.
What are the key properties of [(1R,2S,3R)-3-(oxan-2-yloxy)-2-pentylcyclopentyl]methyl 4-methylbenzenesulfonate?
[(1R,2S,3R)-3-(oxan-2-yloxy)-2-pentylcyclopentyl]methyl 4-methylbenzenesulfonate has a molecular weight of 424.60 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R)-3-(oxan-2-yloxy)-2-pentylcyclopentyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 57024387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).