(1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one

C15H17IO — CID 15430427

IUPAC(1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
SMILESO=C1CC2CCCC(I)C2[C@@H]1c1ccccc1
InChIInChI=1S/C15H17IO/c16-12-8-4-7-11-9-13(17)15(14(11)12)10-5-2-1-3-6-10/h1-3,5-6,11-12,14-15H,4,7-9H2/t11?,12?,14?,15-/m1/s1
InChIKeyNUYVSHXXFBVNRQ-HKTMVNTCSA-N
MW340.20 g/mol
LogP3.96
Rot. Bonds1

About (1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one

(1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one (PubChem CID 15430427) has the molecular formula C15H17IO and a molecular weight of 340.20 g/mol. Its IUPAC name is (1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one.

Molecular Properties

Compound Name(1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
PubChem CID15430427
Molecular FormulaC15H17IO
Molecular Weight340.20 g/mol
Exact Mass340.03
IUPAC Name(1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
SMILESO=C1CC2CCCC(I)C2[C@@H]1c1ccccc1
InChIInChI=1S/C15H17IO/c16-12-8-4-7-11-9-13(17)15(14(11)12)10-5-2-1-3-6-10/h1-3,5-6,11-12,14-15H,4,7-9H2/t11?,12?,14?,15-/m1/s1
InChIKeyNUYVSHXXFBVNRQ-HKTMVNTCSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
The IUPAC name of (1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one (CID 15430427) is (1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one.
What is the SMILES notation for (1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
The canonical SMILES for (1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one is O=C1CC2CCCC(I)C2[C@@H]1c1ccccc1.
What is the InChIKey of (1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
The InChIKey is NUYVSHXXFBVNRQ-HKTMVNTCSA-N. The full InChI is InChI=1S/C15H17IO/c16-12-8-4-7-11-9-13(17)15(14(11)12)10-5-2-1-3-6-10/h1-3,5-6,11-12,14-15H,4,7-9H2/t11?,12?,14?,15-/m1/s1.
What are the key properties of (1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
(1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one has a molecular weight of 340.20 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one is sourced from PubChem (CID 15430427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).