[(1S,2S,3R)-3-(benzenesulfonyl)-2-methyl-5-oxocycloheptyl] acetate

C16H20O5S — CID 10358889

IUPAC[(1S,2S,3R)-3-(benzenesulfonyl)-2-methyl-5-oxocycloheptyl] acetate
SMILESCC(=O)O[C@H]1CCC(=O)C[C@@H](S(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C16H20O5S/c1-11-15(21-12(2)17)9-8-13(18)10-16(11)22(19,20)14-6-4-3-5-7-14/h3-7,11,15-16H,8-10H2,1-2H3/t11-,15-,16+/m0/s1
InChIKeyDUVTWHNWDZGPEM-KNXALSJPSA-N
MW324.40 g/mol
LogP2.15
Rot. Bonds3

About [(1S,2S,3R)-3-(benzenesulfonyl)-2-methyl-5-oxocycloheptyl] acetate

[(1S,2S,3R)-3-(benzenesulfonyl)-2-methyl-5-oxocycloheptyl] acetate (PubChem CID 10358889) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is [(1S,2S,3R)-3-(benzenesulfonyl)-2-methyl-5-oxocycloheptyl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R)-3-(benzenesulfonyl)-2-methyl-5-oxocycloheptyl] acetate
PubChem CID10358889
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Name[(1S,2S,3R)-3-(benzenesulfonyl)-2-methyl-5-oxocycloheptyl] acetate
SMILESCC(=O)O[C@H]1CCC(=O)C[C@@H](S(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C16H20O5S/c1-11-15(21-12(2)17)9-8-13(18)10-16(11)22(19,20)14-6-4-3-5-7-14/h3-7,11,15-16H,8-10H2,1-2H3/t11-,15-,16+/m0/s1
InChIKeyDUVTWHNWDZGPEM-KNXALSJPSA-N
XLogP2.15
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R)-3-(benzenesulfonyl)-2-methyl-5-oxocycloheptyl] acetate?
The IUPAC name of [(1S,2S,3R)-3-(benzenesulfonyl)-2-methyl-5-oxocycloheptyl] acetate (CID 10358889) is [(1S,2S,3R)-3-(benzenesulfonyl)-2-methyl-5-oxocycloheptyl] acetate.
What is the SMILES notation for [(1S,2S,3R)-3-(benzenesulfonyl)-2-methyl-5-oxocycloheptyl] acetate?
The canonical SMILES for [(1S,2S,3R)-3-(benzenesulfonyl)-2-methyl-5-oxocycloheptyl] acetate is CC(=O)O[C@H]1CCC(=O)C[C@@H](S(=O)(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of [(1S,2S,3R)-3-(benzenesulfonyl)-2-methyl-5-oxocycloheptyl] acetate?
The InChIKey is DUVTWHNWDZGPEM-KNXALSJPSA-N. The full InChI is InChI=1S/C16H20O5S/c1-11-15(21-12(2)17)9-8-13(18)10-16(11)22(19,20)14-6-4-3-5-7-14/h3-7,11,15-16H,8-10H2,1-2H3/t11-,15-,16+/m0/s1.
What are the key properties of [(1S,2S,3R)-3-(benzenesulfonyl)-2-methyl-5-oxocycloheptyl] acetate?
[(1S,2S,3R)-3-(benzenesulfonyl)-2-methyl-5-oxocycloheptyl] acetate has a molecular weight of 324.40 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R)-3-(benzenesulfonyl)-2-methyl-5-oxocycloheptyl] acetate is sourced from PubChem (CID 10358889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).