(1R,3aS,6aS)-1-iodo-1,2,3,3a,4,5,6,6a-octahydropentalene

C8H13I — CID 130311161

IUPAC(1R,3aS,6aS)-1-iodo-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESI[C@@H]1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C8H13I/c9-8-5-4-6-2-1-3-7(6)8/h6-8H,1-5H2/t6-,7-,8+/m0/s1
InChIKeyPJZROQAGJNVWEB-BIIVOSGPSA-N
MW236.10 g/mol
LogP3.00
Rot. Bonds

About (1R,3aS,6aS)-1-iodo-1,2,3,3a,4,5,6,6a-octahydropentalene

(1R,3aS,6aS)-1-iodo-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 130311161) has the molecular formula C8H13I and a molecular weight of 236.10 g/mol. Its IUPAC name is (1R,3aS,6aS)-1-iodo-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name(1R,3aS,6aS)-1-iodo-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID130311161
Molecular FormulaC8H13I
Molecular Weight236.10 g/mol
Exact Mass236.01
IUPAC Name(1R,3aS,6aS)-1-iodo-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESI[C@@H]1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C8H13I/c9-8-5-4-6-2-1-3-7(6)8/h6-8H,1-5H2/t6-,7-,8+/m0/s1
InChIKeyPJZROQAGJNVWEB-BIIVOSGPSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aS)-1-iodo-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of (1R,3aS,6aS)-1-iodo-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 130311161) is (1R,3aS,6aS)-1-iodo-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for (1R,3aS,6aS)-1-iodo-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for (1R,3aS,6aS)-1-iodo-1,2,3,3a,4,5,6,6a-octahydropentalene is I[C@@H]1CC[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1R,3aS,6aS)-1-iodo-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is PJZROQAGJNVWEB-BIIVOSGPSA-N. The full InChI is InChI=1S/C8H13I/c9-8-5-4-6-2-1-3-7(6)8/h6-8H,1-5H2/t6-,7-,8+/m0/s1.
What are the key properties of (1R,3aS,6aS)-1-iodo-1,2,3,3a,4,5,6,6a-octahydropentalene?
(1R,3aS,6aS)-1-iodo-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 236.10 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6aS)-1-iodo-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 130311161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).