(1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C19H26O3S — CID 124563609

IUPAC(1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@@H]1CC[C@H]2C(=O)CCC[C@@]21C
InChIInChI=1S/C19H26O3S/c1-14(13-23(21,22)15-7-4-3-5-8-15)16-10-11-17-18(20)9-6-12-19(16,17)2/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3/t14-,16+,17+,19-/m1/s1
InChIKeyNOTLMIUEVPUTDY-QSOKESPWSA-N
MW334.48 g/mol
LogP3.88
Rot. Bonds4

About (1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 124563609) has the molecular formula C19H26O3S and a molecular weight of 334.48 g/mol. Its IUPAC name is (1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID124563609
Molecular FormulaC19H26O3S
Molecular Weight334.48 g/mol
Exact Mass334.16
IUPAC Name(1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@@H]1CC[C@H]2C(=O)CCC[C@@]21C
InChIInChI=1S/C19H26O3S/c1-14(13-23(21,22)15-7-4-3-5-8-15)16-10-11-17-18(20)9-6-12-19(16,17)2/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3/t14-,16+,17+,19-/m1/s1
InChIKeyNOTLMIUEVPUTDY-QSOKESPWSA-N
XLogP3.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one with MolForge

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Related Compounds

(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
CID 71098684
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204
(1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 146959621
(5S)-5-[(2R)-2-[(1R)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 70187172
(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252
(7aR)-1-(1,1-dimethoxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 171037022
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59153470
(3S,5S)-5-[(2R)-2-[(1R,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one
CID 70187085

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 124563609) is (1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C[C@H](CS(=O)(=O)c1ccccc1)[C@@H]1CC[C@H]2C(=O)CCC[C@@]21C.
What is the InChIKey of (1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is NOTLMIUEVPUTDY-QSOKESPWSA-N. The full InChI is InChI=1S/C19H26O3S/c1-14(13-23(21,22)15-7-4-3-5-8-15)16-10-11-17-18(20)9-6-12-19(16,17)2/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3/t14-,16+,17+,19-/m1/s1.
What are the key properties of (1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 334.48 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 124563609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).