(1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

C21H30O4S — CID 22796902

IUPAC(1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)(C)O[C@H]1CCC2C(CS(=O)(=O)c3ccccc3)C(=O)CC[C@@]21C
InChIInChI=1S/C21H30O4S/c1-20(2,3)25-19-11-10-17-16(18(22)12-13-21(17,19)4)14-26(23,24)15-8-6-5-7-9-15/h5-9,16-17,19H,10-14H2,1-4H3/t16?,17?,19-,21-/m0/s1
InChIKeyXRJNCQXMPSZZER-RHZYHWHBSA-N
MW378.53 g/mol
LogP4.04
Rot. Bonds4

About (1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

(1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (PubChem CID 22796902) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is (1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
PubChem CID22796902
Molecular FormulaC21H30O4S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC Name(1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)(C)O[C@H]1CCC2C(CS(=O)(=O)c3ccccc3)C(=O)CC[C@@]21C
InChIInChI=1S/C21H30O4S/c1-20(2,3)25-19-11-10-17-16(18(22)12-13-21(17,19)4)14-26(23,24)15-8-6-5-7-9-15/h5-9,16-17,19H,10-14H2,1-4H3/t16?,17?,19-,21-/m0/s1
InChIKeyXRJNCQXMPSZZER-RHZYHWHBSA-N
XLogP4.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The IUPAC name of (1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (CID 22796902) is (1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is CC(C)(C)O[C@H]1CCC2C(CS(=O)(=O)c3ccccc3)C(=O)CC[C@@]21C.
What is the InChIKey of (1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The InChIKey is XRJNCQXMPSZZER-RHZYHWHBSA-N. The full InChI is InChI=1S/C21H30O4S/c1-20(2,3)25-19-11-10-17-16(18(22)12-13-21(17,19)4)14-26(23,24)15-8-6-5-7-9-15/h5-9,16-17,19H,10-14H2,1-4H3/t16?,17?,19-,21-/m0/s1.
What are the key properties of (1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
(1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one has a molecular weight of 378.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is sourced from PubChem (CID 22796902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).