(1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene

C35H57IO2S — CID 159562349

About (1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene

(1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene (PubChem CID 159562349) has the molecular formula C35H57IO2S and a molecular weight of 668.81 g/mol. Its IUPAC name is (1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene.

Molecular Properties

• Compound Name: (1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene
• PubChem CID: 159562349
• Molecular Formula: C35H57IO2S
• Molecular Weight: 668.81 g/mol
• Exact Mass: 668.31
• IUPAC Name: (1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene
• SMILES: C[C@H](CCS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](C)CCC[C@]12C.C[C@H](CI)[C@H]1CC[C@H]2[C@@H](C)CCC[C@]12C
• InChI: InChI=1S/C21H32O2S.C14H25I/c1-16-8-7-14-21(3)19(16)11-12-20(21)17(2)13-15-24(22,23)18-9-5-4-6-10-18;1-10-5-4-8-14(3)12(10)6-7-13(14)11(2)9-15/h4-6,9-10,16-17,19-20H,7-8,11-15H2,1-3H3;10-13H,4-9H2,1-3H3/t16-,17+,19-,20+,21-;10-,11+,12-,13+,14-/m00/s1
• InChIKey: MGTYCFKZNGFZDD-VPIAJWOASA-N
• XLogP: 10.25
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.81
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene?

The IUPAC name of (1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene (CID 159562349) is (1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene.

What is the SMILES notation for (1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene?

The canonical SMILES for (1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene is C[C@H](CCS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](C)CCC[C@]12C.C[C@H](CI)[C@H]1CC[C@H]2[C@@H](C)CCC[C@]12C.

What is the InChIKey of (1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene?

The InChIKey is MGTYCFKZNGFZDD-VPIAJWOASA-N. The full InChI is InChI=1S/C21H32O2S.C14H25I/c1-16-8-7-14-21(3)19(16)11-12-20(21)17(2)13-15-24(22,23)18-9-5-4-6-10-18;1-10-5-4-8-14(3)12(10)6-7-13(14)11(2)9-15/h4-6,9-10,16-17,19-20H,7-8,11-15H2,1-3H3;10-13H,4-9H2,1-3H3/t16-,17+,19-,20+,21-;10-,11+,12-,13+,14-/m00/s1.

What are the key properties of (1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene?

(1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene has a molecular weight of 668.81 g/mol, XLogP of 10.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene is sourced from PubChem (CID 159562349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).