(1R,5R)-5-methyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one

C16H20O3S — CID 11346868

IUPAC(1R,5R)-5-methyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one
SMILESCc1cc(C)c(S(=O)(=O)[C@]23C[C@@]2(C)CCC3=O)c(C)c1
InChIInChI=1S/C16H20O3S/c1-10-7-11(2)14(12(3)8-10)20(18,19)16-9-15(16,4)6-5-13(16)17/h7-8H,5-6,9H2,1-4H3/t15-,16+/m1/s1
InChIKeyIBAVFNKIGSCBHP-CVEARBPZSA-N
MW292.40 g/mol
LogP2.90
Rot. Bonds2

About (1R,5R)-5-methyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one

(1R,5R)-5-methyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one (PubChem CID 11346868) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is (1R,5R)-5-methyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5R)-5-methyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one
PubChem CID11346868
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name(1R,5R)-5-methyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one
SMILESCc1cc(C)c(S(=O)(=O)[C@]23C[C@@]2(C)CCC3=O)c(C)c1
InChIInChI=1S/C16H20O3S/c1-10-7-11(2)14(12(3)8-10)20(18,19)16-9-15(16,4)6-5-13(16)17/h7-8H,5-6,9H2,1-4H3/t15-,16+/m1/s1
InChIKeyIBAVFNKIGSCBHP-CVEARBPZSA-N
XLogP2.90
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-methyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5R)-5-methyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one (CID 11346868) is (1R,5R)-5-methyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5R)-5-methyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5R)-5-methyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one is Cc1cc(C)c(S(=O)(=O)[C@]23C[C@@]2(C)CCC3=O)c(C)c1.
What is the InChIKey of (1R,5R)-5-methyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one?
The InChIKey is IBAVFNKIGSCBHP-CVEARBPZSA-N. The full InChI is InChI=1S/C16H20O3S/c1-10-7-11(2)14(12(3)8-10)20(18,19)16-9-15(16,4)6-5-13(16)17/h7-8H,5-6,9H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of (1R,5R)-5-methyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one?
(1R,5R)-5-methyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one has a molecular weight of 292.40 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-5-methyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11346868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).