[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate

C18H21NO4S — CID 98154208

IUPAC[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)O[C@H]2C[C@@H]3C[C@@H]2[C@H]2C=CC[C@H]32)cc1
InChIInChI=1S/C18H21NO4S/c1-11-5-7-13(8-6-11)24(21,22)19-18(20)23-17-10-12-9-16(17)15-4-2-3-14(12)15/h2,4-8,12,14-17H,3,9-10H2,1H3,(H,19,20)/t12-,14+,15-,16+,17-/m0/s1
InChIKeyIABLGVHYLVGUFH-UTSOLEGOSA-N
MW347.44 g/mol
LogP3.01
Rot. Bonds3

About [(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate

[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 98154208) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is [(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate
PubChem CID98154208
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)O[C@H]2C[C@@H]3C[C@@H]2[C@H]2C=CC[C@H]32)cc1
InChIInChI=1S/C18H21NO4S/c1-11-5-7-13(8-6-11)24(21,22)19-18(20)23-17-10-12-9-16(17)15-4-2-3-14(12)15/h2,4-8,12,14-17H,3,9-10H2,1H3,(H,19,20)/t12-,14+,15-,16+,17-/m0/s1
InChIKeyIABLGVHYLVGUFH-UTSOLEGOSA-N
XLogP3.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of [(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate (CID 98154208) is [(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for [(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for [(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)NC(=O)O[C@H]2C[C@@H]3C[C@@H]2[C@H]2C=CC[C@H]32)cc1.
What is the InChIKey of [(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is IABLGVHYLVGUFH-UTSOLEGOSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-11-5-7-13(8-6-11)24(21,22)19-18(20)23-17-10-12-9-16(17)15-4-2-3-14(12)15/h2,4-8,12,14-17H,3,9-10H2,1H3,(H,19,20)/t12-,14+,15-,16+,17-/m0/s1.
What are the key properties of [(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate?
[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 347.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 98154208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).