[(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate

C21H26O5S — CID 22795989

IUPAC[(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC2=C(CC(c3ccccc3)S(C)(=O)=O)C(=O)CC[C@@]21C
InChIInChI=1S/C21H26O5S/c1-14(22)26-20-10-9-17-16(18(23)11-12-21(17,20)2)13-19(27(3,24)25)15-7-5-4-6-8-15/h4-8,19-20H,9-13H2,1-3H3/t19?,20-,21-/m0/s1
InChIKeyJYAYBBHJQAXENU-AKQSQHNNSA-N
MW390.50 g/mol
LogP3.55
Rot. Bonds5

About [(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate

[(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate (PubChem CID 22795989) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is [(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate.

Molecular Properties

Compound Name[(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate
PubChem CID22795989
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name[(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC2=C(CC(c3ccccc3)S(C)(=O)=O)C(=O)CC[C@@]21C
InChIInChI=1S/C21H26O5S/c1-14(22)26-20-10-9-17-16(18(23)11-12-21(17,20)2)13-19(27(3,24)25)15-7-5-4-6-8-15/h4-8,19-20H,9-13H2,1-3H3/t19?,20-,21-/m0/s1
InChIKeyJYAYBBHJQAXENU-AKQSQHNNSA-N
XLogP3.55
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate 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 [(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate?
The IUPAC name of [(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate (CID 22795989) is [(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate.
What is the SMILES notation for [(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate?
The canonical SMILES for [(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate is CC(=O)O[C@H]1CCC2=C(CC(c3ccccc3)S(C)(=O)=O)C(=O)CC[C@@]21C.
What is the InChIKey of [(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate?
The InChIKey is JYAYBBHJQAXENU-AKQSQHNNSA-N. The full InChI is InChI=1S/C21H26O5S/c1-14(22)26-20-10-9-17-16(18(23)11-12-21(17,20)2)13-19(27(3,24)25)15-7-5-4-6-8-15/h4-8,19-20H,9-13H2,1-3H3/t19?,20-,21-/m0/s1.
What are the key properties of [(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate?
[(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate has a molecular weight of 390.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate is sourced from PubChem (CID 22795989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).