[(1S,4S,7R)-1,7-dimethyl-7-[(1Z)-4-methylpenta-1,4-dienyl]-2-bicyclo[2.2.1]hept-2-enyl] 4-methylbenzenesulfonate

C22H28O3S — CID 162623225

IUPAC[(1S,4S,7R)-1,7-dimethyl-7-[(1Z)-4-methylpenta-1,4-dienyl]-2-bicyclo[2.2.1]hept-2-enyl] 4-methylbenzenesulfonate
SMILESC=C(C)C/C=C\[C@]1(C)[C@@H]2C=C(OS(=O)(=O)c3ccc(C)cc3)[C@@]1(C)CC2
InChIInChI=1S/C22H28O3S/c1-16(2)7-6-13-21(4)18-12-14-22(21,5)20(15-18)25-26(23,24)19-10-8-17(3)9-11-19/h6,8-11,13,15,18H,1,7,12,14H2,2-5H3/b13-6-/t18-,21+,22+/m0/s1
InChIKeyVCIWPPKTGUXDNS-DURQVKBCSA-N
MW372.53 g/mol
LogP5.54
Rot. Bonds6

About [(1S,4S,7R)-1,7-dimethyl-7-[(1Z)-4-methylpenta-1,4-dienyl]-2-bicyclo[2.2.1]hept-2-enyl] 4-methylbenzenesulfonate

[(1S,4S,7R)-1,7-dimethyl-7-[(1Z)-4-methylpenta-1,4-dienyl]-2-bicyclo[2.2.1]hept-2-enyl] 4-methylbenzenesulfonate (PubChem CID 162623225) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is [(1S,4S,7R)-1,7-dimethyl-7-[(1Z)-4-methylpenta-1,4-dienyl]-2-bicyclo[2.2.1]hept-2-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,4S,7R)-1,7-dimethyl-7-[(1Z)-4-methylpenta-1,4-dienyl]-2-bicyclo[2.2.1]hept-2-enyl] 4-methylbenzenesulfonate
PubChem CID162623225
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Name[(1S,4S,7R)-1,7-dimethyl-7-[(1Z)-4-methylpenta-1,4-dienyl]-2-bicyclo[2.2.1]hept-2-enyl] 4-methylbenzenesulfonate
SMILESC=C(C)C/C=C\[C@]1(C)[C@@H]2C=C(OS(=O)(=O)c3ccc(C)cc3)[C@@]1(C)CC2
InChIInChI=1S/C22H28O3S/c1-16(2)7-6-13-21(4)18-12-14-22(21,5)20(15-18)25-26(23,24)19-10-8-17(3)9-11-19/h6,8-11,13,15,18H,1,7,12,14H2,2-5H3/b13-6-/t18-,21+,22+/m0/s1
InChIKeyVCIWPPKTGUXDNS-DURQVKBCSA-N
XLogP5.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.54
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'}

Analyze [(1S,4S,7R)-1,7-dimethyl-7-[(1Z)-4-methylpenta-1,4-dienyl]-2-bicyclo[2.2.1]hept-2-enyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R)-1,7-dimethyl-7-[(1Z)-4-methylpenta-1,4-dienyl]-2-bicyclo[2.2.1]hept-2-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,4S,7R)-1,7-dimethyl-7-[(1Z)-4-methylpenta-1,4-dienyl]-2-bicyclo[2.2.1]hept-2-enyl] 4-methylbenzenesulfonate (CID 162623225) is [(1S,4S,7R)-1,7-dimethyl-7-[(1Z)-4-methylpenta-1,4-dienyl]-2-bicyclo[2.2.1]hept-2-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,4S,7R)-1,7-dimethyl-7-[(1Z)-4-methylpenta-1,4-dienyl]-2-bicyclo[2.2.1]hept-2-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,4S,7R)-1,7-dimethyl-7-[(1Z)-4-methylpenta-1,4-dienyl]-2-bicyclo[2.2.1]hept-2-enyl] 4-methylbenzenesulfonate is C=C(C)C/C=C\[C@]1(C)[C@@H]2C=C(OS(=O)(=O)c3ccc(C)cc3)[C@@]1(C)CC2.
What is the InChIKey of [(1S,4S,7R)-1,7-dimethyl-7-[(1Z)-4-methylpenta-1,4-dienyl]-2-bicyclo[2.2.1]hept-2-enyl] 4-methylbenzenesulfonate?
The InChIKey is VCIWPPKTGUXDNS-DURQVKBCSA-N. The full InChI is InChI=1S/C22H28O3S/c1-16(2)7-6-13-21(4)18-12-14-22(21,5)20(15-18)25-26(23,24)19-10-8-17(3)9-11-19/h6,8-11,13,15,18H,1,7,12,14H2,2-5H3/b13-6-/t18-,21+,22+/m0/s1.
What are the key properties of [(1S,4S,7R)-1,7-dimethyl-7-[(1Z)-4-methylpenta-1,4-dienyl]-2-bicyclo[2.2.1]hept-2-enyl] 4-methylbenzenesulfonate?
[(1S,4S,7R)-1,7-dimethyl-7-[(1Z)-4-methylpenta-1,4-dienyl]-2-bicyclo[2.2.1]hept-2-enyl] 4-methylbenzenesulfonate has a molecular weight of 372.53 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7R)-1,7-dimethyl-7-[(1Z)-4-methylpenta-1,4-dienyl]-2-bicyclo[2.2.1]hept-2-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 162623225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).