[(1S,2S,4R,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate

C16H22O5S — CID 10853582

IUPAC[(1S,2S,4R,5R,6S)-5,6-dihydroxy-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)[C@@H]3O)cc1
InChIInChI=1S/C16H22O5S/c1-10-2-5-13(6-3-10)22(19,20)21-9-12-8-11-4-7-14(12)16(18)15(11)17/h2-3,5-6,11-12,14-18H,4,7-9H2,1H3/t11-,12-,14+,15-,16+/m1/s1
InChIKeyRKZFEFPHCQVVSR-DEDQRHPVSA-N
MW326.41 g/mol
LogP1.47
Rot. Bonds4

About [(1S,2S,4R,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate

[(1S,2S,4R,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate (PubChem CID 10853582) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is [(1S,2S,4R,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S,4R,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate
PubChem CID10853582
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name[(1S,2S,4R,5R,6S)-5,6-dihydroxy-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)[C@@H]3O)cc1
InChIInChI=1S/C16H22O5S/c1-10-2-5-13(6-3-10)22(19,20)21-9-12-8-11-4-7-14(12)16(18)15(11)17/h2-3,5-6,11-12,14-18H,4,7-9H2,1H3/t11-,12-,14+,15-,16+/m1/s1
InChIKeyRKZFEFPHCQVVSR-DEDQRHPVSA-N
XLogP1.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate
CID 7212759
[(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
(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate
CID 118878270
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate
CID 13213887
[(3aR,5R,6R,6aR)-2,6-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl 4-methylbenzenesulfonate
CID 102451506
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126888
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S,4R,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate (CID 10853582) is [(1S,2S,4R,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2S,4R,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S,4R,5R,6S)-5,6-dihydroxy-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)[C@@H]3O)cc1.
What is the InChIKey of [(1S,2S,4R,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate?
The InChIKey is RKZFEFPHCQVVSR-DEDQRHPVSA-N. The full InChI is InChI=1S/C16H22O5S/c1-10-2-5-13(6-3-10)22(19,20)21-9-12-8-11-4-7-14(12)16(18)15(11)17/h2-3,5-6,11-12,14-18H,4,7-9H2,1H3/t11-,12-,14+,15-,16+/m1/s1.
What are the key properties of [(1S,2S,4R,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate?
[(1S,2S,4R,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate has a molecular weight of 326.41 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10853582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).