[(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate

C22H27BrO3 — CID 125030611

About [(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate

[(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate (PubChem CID 125030611) has the molecular formula C22H27BrO3 and a molecular weight of 419.36 g/mol. Its IUPAC name is [(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate
• PubChem CID: 125030611
• Molecular Formula: C22H27BrO3
• Molecular Weight: 419.36 g/mol
• Exact Mass: 418.11
• IUPAC Name: [(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC(=O)[C@]3(C)Br)[C@H]1CC[C@H]2OC(=O)c1ccccc1
• InChI: InChI=1S/C22H27BrO3/c1-21-13-12-17-15(8-10-18(24)22(17,2)23)16(21)9-11-19(21)26-20(25)14-6-4-3-5-7-14/h3-7,15-17,19H,8-13H2,1-2H3/t15-,16+,17-,19+,21-,22+/m0/s1
• InChIKey: HKZMXCLHDQFECZ-SEAVYNHRSA-N
• XLogP: 5.17
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.36
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate?

The IUPAC name of [(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate (CID 125030611) is [(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate.

What is the SMILES notation for [(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate?

The canonical SMILES for [(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate is C[C@]12CC[C@H]3[C@@H](CCC(=O)[C@]3(C)Br)[C@H]1CC[C@H]2OC(=O)c1ccccc1.

What is the InChIKey of [(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate?

The InChIKey is HKZMXCLHDQFECZ-SEAVYNHRSA-N. The full InChI is InChI=1S/C22H27BrO3/c1-21-13-12-17-15(8-10-18(24)22(17,2)23)16(21)9-11-19(21)26-20(25)14-6-4-3-5-7-14/h3-7,15-17,19H,8-13H2,1-2H3/t15-,16+,17-,19+,21-,22+/m0/s1.

What are the key properties of [(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate?

[(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate has a molecular weight of 419.36 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate is sourced from PubChem (CID 125030611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).