[(1S,5R,7R,8S,9R)-8-hydroxy-3,3,7-trimethyl-9-tricyclo[5.2.2.01,5]undec-10-enyl] 4-methylbenzenesulfonate

C21H28O4S — CID 139044531

IUPAC[(1S,5R,7R,8S,9R)-8-hydroxy-3,3,7-trimethyl-9-tricyclo[5.2.2.01,5]undec-10-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@@]3(C)C=C[C@@]24CC(C)(C)C[C@@H]4C3)cc1
InChIInChI=1S/C21H28O4S/c1-14-5-7-16(8-6-14)26(23,24)25-18-17(22)20(4)9-10-21(18)13-19(2,3)11-15(21)12-20/h5-10,15,17-18,22H,11-13H2,1-4H3/t15-,17-,18+,20+,21+/m1/s1
InChIKeyHUWKPHZLTKMNSU-UTYXMITFSA-N
MW376.52 g/mol
LogP3.83
Rot. Bonds3

About [(1S,5R,7R,8S,9R)-8-hydroxy-3,3,7-trimethyl-9-tricyclo[5.2.2.01,5]undec-10-enyl] 4-methylbenzenesulfonate

[(1S,5R,7R,8S,9R)-8-hydroxy-3,3,7-trimethyl-9-tricyclo[5.2.2.01,5]undec-10-enyl] 4-methylbenzenesulfonate (PubChem CID 139044531) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is [(1S,5R,7R,8S,9R)-8-hydroxy-3,3,7-trimethyl-9-tricyclo[5.2.2.01,5]undec-10-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,5R,7R,8S,9R)-8-hydroxy-3,3,7-trimethyl-9-tricyclo[5.2.2.01,5]undec-10-enyl] 4-methylbenzenesulfonate
PubChem CID139044531
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name[(1S,5R,7R,8S,9R)-8-hydroxy-3,3,7-trimethyl-9-tricyclo[5.2.2.01,5]undec-10-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@@]3(C)C=C[C@@]24CC(C)(C)C[C@@H]4C3)cc1
InChIInChI=1S/C21H28O4S/c1-14-5-7-16(8-6-14)26(23,24)25-18-17(22)20(4)9-10-21(18)13-19(2,3)11-15(21)12-20/h5-10,15,17-18,22H,11-13H2,1-4H3/t15-,17-,18+,20+,21+/m1/s1
InChIKeyHUWKPHZLTKMNSU-UTYXMITFSA-N
XLogP3.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,5R,7R,8S,9R)-8-hydroxy-3,3,7-trimethyl-9-tricyclo[5.2.2.01,5]undec-10-enyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,7R,8S,9R)-8-hydroxy-3,3,7-trimethyl-9-tricyclo[5.2.2.01,5]undec-10-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,5R,7R,8S,9R)-8-hydroxy-3,3,7-trimethyl-9-tricyclo[5.2.2.01,5]undec-10-enyl] 4-methylbenzenesulfonate (CID 139044531) is [(1S,5R,7R,8S,9R)-8-hydroxy-3,3,7-trimethyl-9-tricyclo[5.2.2.01,5]undec-10-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,5R,7R,8S,9R)-8-hydroxy-3,3,7-trimethyl-9-tricyclo[5.2.2.01,5]undec-10-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,5R,7R,8S,9R)-8-hydroxy-3,3,7-trimethyl-9-tricyclo[5.2.2.01,5]undec-10-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@@]3(C)C=C[C@@]24CC(C)(C)C[C@@H]4C3)cc1.
What is the InChIKey of [(1S,5R,7R,8S,9R)-8-hydroxy-3,3,7-trimethyl-9-tricyclo[5.2.2.01,5]undec-10-enyl] 4-methylbenzenesulfonate?
The InChIKey is HUWKPHZLTKMNSU-UTYXMITFSA-N. The full InChI is InChI=1S/C21H28O4S/c1-14-5-7-16(8-6-14)26(23,24)25-18-17(22)20(4)9-10-21(18)13-19(2,3)11-15(21)12-20/h5-10,15,17-18,22H,11-13H2,1-4H3/t15-,17-,18+,20+,21+/m1/s1.
What are the key properties of [(1S,5R,7R,8S,9R)-8-hydroxy-3,3,7-trimethyl-9-tricyclo[5.2.2.01,5]undec-10-enyl] 4-methylbenzenesulfonate?
[(1S,5R,7R,8S,9R)-8-hydroxy-3,3,7-trimethyl-9-tricyclo[5.2.2.01,5]undec-10-enyl] 4-methylbenzenesulfonate has a molecular weight of 376.52 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,7R,8S,9R)-8-hydroxy-3,3,7-trimethyl-9-tricyclo[5.2.2.01,5]undec-10-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139044531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).