[(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate

C22H28O5S — CID 70585651

IUPAC[(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate
SMILESCC1CC2=C(CS(=O)(=O)c3ccccc3)C(=O)CCC2[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C22H28O5S/c1-14-12-17-16(20(14)27-21(24)22(2,3)4)10-11-19(23)18(17)13-28(25,26)15-8-6-5-7-9-15/h5-9,14,16,20H,10-13H2,1-4H3/t14?,16?,20-/m1/s1
InChIKeyLFUHDRLKMWSOGA-QJXPYNDKSA-N
MW404.53 g/mol
LogP3.73
Rot. Bonds4

About [(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate

[(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate (PubChem CID 70585651) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is [(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate
PubChem CID70585651
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name[(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate
SMILESCC1CC2=C(CS(=O)(=O)c3ccccc3)C(=O)CCC2[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C22H28O5S/c1-14-12-17-16(20(14)27-21(24)22(2,3)4)10-11-19(23)18(17)13-28(25,26)15-8-6-5-7-9-15/h5-9,14,16,20H,10-13H2,1-4H3/t14?,16?,20-/m1/s1
InChIKeyLFUHDRLKMWSOGA-QJXPYNDKSA-N
XLogP3.73
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate 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 [(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate (CID 70585651) is [(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate is CC1CC2=C(CS(=O)(=O)c3ccccc3)C(=O)CCC2[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate?
The InChIKey is LFUHDRLKMWSOGA-QJXPYNDKSA-N. The full InChI is InChI=1S/C22H28O5S/c1-14-12-17-16(20(14)27-21(24)22(2,3)4)10-11-19(23)18(17)13-28(25,26)15-8-6-5-7-9-15/h5-9,14,16,20H,10-13H2,1-4H3/t14?,16?,20-/m1/s1.
What are the key properties of [(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate?
[(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate has a molecular weight of 404.53 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 70585651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).