4-[2-[(1R,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propyl]-2λ3,4λ3-diiodabicyclo[1.1.0]but-1-ene

C17H28I2 — CID 143887970

About 4-[2-[(1R,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propyl]-2λ3,4λ3-diiodabicyclo[1.1.0]but-1-ene

4-[2-[(1R,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propyl]-2λ3,4λ3-diiodabicyclo[1.1.0]but-1-ene (PubChem CID 143887970) has the molecular formula C17H28I2 and a molecular weight of 486.22 g/mol. Its IUPAC name is 4-[2-[(1R,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propyl]-2λ3,4λ3-diiodabicyclo[1.1.0]but-1-ene.

Molecular Properties

• Compound Name: 4-[2-[(1R,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propyl]-2λ3,4λ3-diiodabicyclo[1.1.0]but-1-ene
• PubChem CID: 143887970
• Molecular Formula: C17H28I2
• Molecular Weight: 486.22 g/mol
• Exact Mass: 486.03
• IUPAC Name: 4-[2-[(1R,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propyl]-2λ3,4λ3-diiodabicyclo[1.1.0]but-1-ene
• SMILES: CC1CC[C@@H]2C(C)CC[C@@H](C(C)CI3C4=IC43)[C@H]2C1
• InChI: InChI=1S/C17H28I2/c1-10-4-6-13-11(2)5-7-14(15(13)8-10)12(3)9-19-16-17(19)18-16/h10-16H,4-9H2,1-3H3/t10?,11?,12?,13-,14+,15+,16?/m1/s1
• InChIKey: XHKVAPMGAXELCM-NSLGOXCHSA-N
• XLogP: 5.68
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.22
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 4-[2-[(1R,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propyl]-2λ3,4λ3-diiodabicyclo[1.1.0]but-1-ene?

The IUPAC name of 4-[2-[(1R,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propyl]-2λ3,4λ3-diiodabicyclo[1.1.0]but-1-ene (CID 143887970) is 4-[2-[(1R,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propyl]-2λ3,4λ3-diiodabicyclo[1.1.0]but-1-ene.

What is the SMILES notation for 4-[2-[(1R,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propyl]-2λ3,4λ3-diiodabicyclo[1.1.0]but-1-ene?

The canonical SMILES for 4-[2-[(1R,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propyl]-2λ3,4λ3-diiodabicyclo[1.1.0]but-1-ene is CC1CC[C@@H]2C(C)CC[C@@H](C(C)CI3C4=IC43)[C@H]2C1.

What is the InChIKey of 4-[2-[(1R,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propyl]-2λ3,4λ3-diiodabicyclo[1.1.0]but-1-ene?

The InChIKey is XHKVAPMGAXELCM-NSLGOXCHSA-N. The full InChI is InChI=1S/C17H28I2/c1-10-4-6-13-11(2)5-7-14(15(13)8-10)12(3)9-19-16-17(19)18-16/h10-16H,4-9H2,1-3H3/t10?,11?,12?,13-,14+,15+,16?/m1/s1.

What are the key properties of 4-[2-[(1R,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propyl]-2λ3,4λ3-diiodabicyclo[1.1.0]but-1-ene?

4-[2-[(1R,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propyl]-2λ3,4λ3-diiodabicyclo[1.1.0]but-1-ene has a molecular weight of 486.22 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1R,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propyl]-2λ3,4λ3-diiodabicyclo[1.1.0]but-1-ene is sourced from PubChem (CID 143887970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).