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

C22H32O4S — CID 22796900

IUPAC(1S,7aS)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC[C@]12CCC(=O)C(CS(=O)(=O)c3ccccc3)C1CC[C@@H]2OC(C)(C)C
InChIInChI=1S/C22H32O4S/c1-5-22-14-13-19(23)17(15-27(24,25)16-9-7-6-8-10-16)18(22)11-12-20(22)26-21(2,3)4/h6-10,17-18,20H,5,11-15H2,1-4H3/t17?,18?,20-,22-/m0/s1
InChIKeyORYZEKXTZGBHIO-IQDQWBFVSA-N
MW392.56 g/mol
LogP4.43
Rot. Bonds5

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

(1S,7aS)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (PubChem CID 22796900) has the molecular formula C22H32O4S and a molecular weight of 392.56 g/mol. Its IUPAC name is (1S,7aS)-4-(benzenesulfonylmethyl)-7a-ethyl-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-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
PubChem CID22796900
Molecular FormulaC22H32O4S
Molecular Weight392.56 g/mol
Exact Mass392.20
IUPAC Name(1S,7aS)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC[C@]12CCC(=O)C(CS(=O)(=O)c3ccccc3)C1CC[C@@H]2OC(C)(C)C
InChIInChI=1S/C22H32O4S/c1-5-22-14-13-19(23)17(15-27(24,25)16-9-7-6-8-10-16)18(22)11-12-20(22)26-21(2,3)4/h6-10,17-18,20H,5,11-15H2,1-4H3/t17?,18?,20-,22-/m0/s1
InChIKeyORYZEKXTZGBHIO-IQDQWBFVSA-N
XLogP4.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.56
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-4-(benzenesulfonylmethyl)-7a-ethyl-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-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (CID 22796900) is (1S,7aS)-4-(benzenesulfonylmethyl)-7a-ethyl-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-ethyl-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-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is CC[C@]12CCC(=O)C(CS(=O)(=O)c3ccccc3)C1CC[C@@H]2OC(C)(C)C.
What is the InChIKey of (1S,7aS)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The InChIKey is ORYZEKXTZGBHIO-IQDQWBFVSA-N. The full InChI is InChI=1S/C22H32O4S/c1-5-22-14-13-19(23)17(15-27(24,25)16-9-7-6-8-10-16)18(22)11-12-20(22)26-21(2,3)4/h6-10,17-18,20H,5,11-15H2,1-4H3/t17?,18?,20-,22-/m0/s1.
What are the key properties of (1S,7aS)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
(1S,7aS)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one has a molecular weight of 392.56 g/mol, XLogP of 4.43, 5 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-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is sourced from PubChem (CID 22796900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).