(1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C20H32O3S — CID 12020618

About (1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 12020618) has the molecular formula C20H32O3S and a molecular weight of 352.54 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

• Compound Name: (1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
• PubChem CID: 12020618
• Molecular Formula: C20H32O3S
• Molecular Weight: 352.54 g/mol
• Exact Mass: 352.21
• IUPAC Name: (1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
• SMILES: C[C@H](/C=C/C=C/S(=O)(=O)C(C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
• InChI: InChI=1S/C20H32O3S/c1-15(9-6-7-14-24(22,23)19(2,3)4)16-11-12-17-18(21)10-8-13-20(16,17)5/h6-7,9,14-17H,8,10-13H2,1-5H3/b9-6+,14-7+/t15-,16-,17+,20-/m1/s1
• InChIKey: GQJUYRRZYIWGHO-VGQLJUKLSA-N
• XLogP: 4.69
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.54
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The IUPAC name of (1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 12020618) is (1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

What is the SMILES notation for (1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The canonical SMILES for (1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C[C@H](/C=C/C=C/S(=O)(=O)C(C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.

What is the InChIKey of (1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The InChIKey is GQJUYRRZYIWGHO-VGQLJUKLSA-N. The full InChI is InChI=1S/C20H32O3S/c1-15(9-6-7-14-24(22,23)19(2,3)4)16-11-12-17-18(21)10-8-13-20(16,17)5/h6-7,9,14-17H,8,10-13H2,1-5H3/b9-6+,14-7+/t15-,16-,17+,20-/m1/s1.

What are the key properties of (1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

(1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 352.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 12020618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).