[(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate

C16H22O4S — CID 7212759

IUPAC[(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C[C@H]3CC[C@H]2[C@H](O)C3)cc1
InChIInChI=1S/C16H22O4S/c1-11-2-5-14(6-3-11)21(18,19)20-10-13-8-12-4-7-15(13)16(17)9-12/h2-3,5-6,12-13,15-17H,4,7-10H2,1H3/t12-,13-,15-,16-/m1/s1
InChIKeyVCJFSTFQGVERGM-RRCSTGOVSA-N
MW310.41 g/mol
LogP2.50
Rot. Bonds4

About [(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate

[(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate (PubChem CID 7212759) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is [(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate
PubChem CID7212759
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name[(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C[C@H]3CC[C@H]2[C@H](O)C3)cc1
InChIInChI=1S/C16H22O4S/c1-11-2-5-14(6-3-11)21(18,19)20-10-13-8-12-4-7-15(13)16(17)9-12/h2-3,5-6,12-13,15-17H,4,7-10H2,1H3/t12-,13-,15-,16-/m1/s1
InChIKeyVCJFSTFQGVERGM-RRCSTGOVSA-N
XLogP2.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(1S,2S,4R,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate
CID 10853582
(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate
CID 118878270
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate
CID 10018289
[(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate
CID 13213887
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
[(3R,4S,5R)-1,4,5-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 4-methylbenzenesulfonate
CID 175678256
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate (CID 7212759) is [(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2C[C@H]3CC[C@H]2[C@H](O)C3)cc1.
What is the InChIKey of [(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate?
The InChIKey is VCJFSTFQGVERGM-RRCSTGOVSA-N. The full InChI is InChI=1S/C16H22O4S/c1-11-2-5-14(6-3-11)21(18,19)20-10-13-8-12-4-7-15(13)16(17)9-12/h2-3,5-6,12-13,15-17H,4,7-10H2,1H3/t12-,13-,15-,16-/m1/s1.
What are the key properties of [(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate?
[(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate has a molecular weight of 310.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 7212759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).