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

C25H38O3S — CID 24853992

IUPAC(1S,3aR,4R,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](CS(=O)(=O)c3ccccc3)C(=O)CC[C@]21C
InChIInChI=1S/C25H38O3S/c1-18(2)9-8-10-19(3)22-13-14-23-21(24(26)15-16-25(22,23)4)17-29(27,28)20-11-6-5-7-12-20/h5-7,11-12,18-19,21-23H,8-10,13-17H2,1-4H3/t19-,21+,22-,23+,25-/m0/s1
InChIKeyDHPJJBPUOCQFSX-CFBSLSOZSA-N
MW418.64 g/mol
LogP5.93
Rot. Bonds8

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

(1S,3aR,4R,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (PubChem CID 24853992) has the molecular formula C25H38O3S and a molecular weight of 418.64 g/mol. Its IUPAC name is (1S,3aR,4R,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,3aR,4R,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
PubChem CID24853992
Molecular FormulaC25H38O3S
Molecular Weight418.64 g/mol
Exact Mass418.25
IUPAC Name(1S,3aR,4R,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](CS(=O)(=O)c3ccccc3)C(=O)CC[C@]21C
InChIInChI=1S/C25H38O3S/c1-18(2)9-8-10-19(3)22-13-14-23-21(24(26)15-16-25(22,23)4)17-29(27,28)20-11-6-5-7-12-20/h5-7,11-12,18-19,21-23H,8-10,13-17H2,1-4H3/t19-,21+,22-,23+,25-/m0/s1
InChIKeyDHPJJBPUOCQFSX-CFBSLSOZSA-N
XLogP5.93
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3aR,4R,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-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,3aR,4R,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The IUPAC name of (1S,3aR,4R,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (CID 24853992) is (1S,3aR,4R,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.
What is the SMILES notation for (1S,3aR,4R,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The canonical SMILES for (1S,3aR,4R,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](CS(=O)(=O)c3ccccc3)C(=O)CC[C@]21C.
What is the InChIKey of (1S,3aR,4R,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The InChIKey is DHPJJBPUOCQFSX-CFBSLSOZSA-N. The full InChI is InChI=1S/C25H38O3S/c1-18(2)9-8-10-19(3)22-13-14-23-21(24(26)15-16-25(22,23)4)17-29(27,28)20-11-6-5-7-12-20/h5-7,11-12,18-19,21-23H,8-10,13-17H2,1-4H3/t19-,21+,22-,23+,25-/m0/s1.
What are the key properties of (1S,3aR,4R,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
(1S,3aR,4R,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one has a molecular weight of 418.64 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4R,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is sourced from PubChem (CID 24853992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).