[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate

C17H24O4S — CID 101021784

IUPAC[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CC3CC(C3(C)C)[C@@]2(C)O)cc1
InChIInChI=1S/C17H24O4S/c1-11-5-7-13(8-6-11)22(19,20)21-15-10-12-9-14(16(12,2)3)17(15,4)18/h5-8,12,14-15,18H,9-10H2,1-4H3/t12?,14?,15-,17-/m1/s1
InChIKeyAWPQDVPUDFAGME-MALUVHSTSA-N
MW324.44 g/mol
LogP2.89
Rot. Bonds3

About [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate

[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate (PubChem CID 101021784) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
PubChem CID101021784
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CC3CC(C3(C)C)[C@@]2(C)O)cc1
InChIInChI=1S/C17H24O4S/c1-11-5-7-13(8-6-11)22(19,20)21-15-10-12-9-14(16(12,2)3)17(15,4)18/h5-8,12,14-15,18H,9-10H2,1-4H3/t12?,14?,15-,17-/m1/s1
InChIKeyAWPQDVPUDFAGME-MALUVHSTSA-N
XLogP2.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
CID 102318044
bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate
CID 89027601
[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate
CID 101021783
[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
CID 51350595
[(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 101274538
[(1S,2R,5S)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 10925989
[(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate
CID 10545821
[(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate
CID 100920950
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
N-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 101480018
spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
CID 165035679
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate (CID 101021784) is [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CC3CC(C3(C)C)[C@@]2(C)O)cc1.
What is the InChIKey of [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate?
The InChIKey is AWPQDVPUDFAGME-MALUVHSTSA-N. The full InChI is InChI=1S/C17H24O4S/c1-11-5-7-13(8-6-11)22(19,20)21-15-10-12-9-14(16(12,2)3)17(15,4)18/h5-8,12,14-15,18H,9-10H2,1-4H3/t12?,14?,15-,17-/m1/s1.
What are the key properties of [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate?
[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate has a molecular weight of 324.44 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101021784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).