[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate

C17H24O4S — CID 11056425

IUPAC[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)O3)cc1
InChIInChI=1S/C17H24O4S/c1-12-5-7-13(8-6-12)22(18,19)20-11-14-16(2,3)15-9-10-17(14,4)21-15/h5-8,14-15H,9-11H2,1-4H3/t14-,15-,17+/m0/s1
InChIKeyFAIKZPAUDOJQPL-YQQAZPJKSA-N
MW324.44 g/mol
LogP3.29
Rot. Bonds4

About [(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate

[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11056425) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is [(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID11056425
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)O3)cc1
InChIInChI=1S/C17H24O4S/c1-12-5-7-13(8-6-12)22(18,19)20-11-14-16(2,3)15-9-10-17(14,4)21-15/h5-8,14-15H,9-11H2,1-4H3/t14-,15-,17+/m0/s1
InChIKeyFAIKZPAUDOJQPL-YQQAZPJKSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

4-t-Butylcyclohexyl para-toluenesulfonate
CID 12602932
rel-(1R,2R,4S)-(2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl)methyl 4-methylbenzenesulfonate
CID 90388782
(2-Fluoro-7-oxabicyclo[2.2.1]heptan-2-yl)methyl 4-methylbenzenesulfonate
CID 90388783
rel-((1R,25,45)-2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl)methyl 4-methylbenzenesulfonate
CID 90397676
p-Tolylsulfonic acid, 1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl ester
CID 557116
[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate
CID 88245344
[(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate
CID 14563587
[(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate
CID 135020437
Toluene-4-sulfonic acid, 7-oxabicyclo[2.2.1]hept-2-ylmethyl ester
CID 550187
[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate
CID 10736607
[3-hydroxy-2-[2-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]ethyl]butyl] 4-methylbenzenesulfonate
CID 11452672
1-Oxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 13298429

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate (CID 11056425) is [(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)O3)cc1.
What is the InChIKey of [(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is FAIKZPAUDOJQPL-YQQAZPJKSA-N. The full InChI is InChI=1S/C17H24O4S/c1-12-5-7-13(8-6-12)22(18,19)20-11-14-16(2,3)15-9-10-17(14,4)21-15/h5-8,14-15H,9-11H2,1-4H3/t14-,15-,17+/m0/s1.
What are the key properties of [(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate?
[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 324.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11056425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).