2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-methylbenzenesulfonate

C18H24O3S — CID 10914196

IUPAC2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2=CC[C@H]3C[C@@H]2C3(C)C)cc1
InChIInChI=1S/C18H24O3S/c1-13-4-8-16(9-5-13)22(19,20)21-11-10-14-6-7-15-12-17(14)18(15,2)3/h4-6,8-9,15,17H,7,10-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyKIEYEULFYXIKJX-RDJZCZTQSA-N
MW320.45 g/mol
LogP4.08
Rot. Bonds5

About 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-methylbenzenesulfonate

2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-methylbenzenesulfonate (PubChem CID 10914196) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-methylbenzenesulfonate
PubChem CID10914196
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2=CC[C@H]3C[C@@H]2C3(C)C)cc1
InChIInChI=1S/C18H24O3S/c1-13-4-8-16(9-5-13)22(19,20)21-11-10-14-6-7-15-12-17(14)18(15,2)3/h4-6,8-9,15,17H,7,10-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyKIEYEULFYXIKJX-RDJZCZTQSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-methylbenzenesulfonate (CID 10914196) is 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC2=CC[C@H]3C[C@@H]2C3(C)C)cc1.
What is the InChIKey of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-methylbenzenesulfonate?
The InChIKey is KIEYEULFYXIKJX-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H24O3S/c1-13-4-8-16(9-5-13)22(19,20)21-11-10-14-6-7-15-12-17(14)18(15,2)3/h4-6,8-9,15,17H,7,10-12H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-methylbenzenesulfonate?
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-methylbenzenesulfonate has a molecular weight of 320.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10914196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).