[(3R,5R)-5-(bromomethyl)-6-oxo-8-phenyloctan-3-yl] 2,2-dimethylpropanoate

C20H29BrO3 — CID 162413566

IUPAC[(3R,5R)-5-(bromomethyl)-6-oxo-8-phenyloctan-3-yl] 2,2-dimethylpropanoate
SMILESCC[C@H](C[C@@H](CBr)C(=O)CCc1ccccc1)OC(=O)C(C)(C)C
InChIInChI=1S/C20H29BrO3/c1-5-17(24-19(23)20(2,3)4)13-16(14-21)18(22)12-11-15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3/t16-,17+/m0/s1
InChIKeyRWSQUGRWUCEASP-DLBZAZTESA-N
MW397.35 g/mol
LogP4.96
Rot. Bonds9

About [(3R,5R)-5-(bromomethyl)-6-oxo-8-phenyloctan-3-yl] 2,2-dimethylpropanoate

[(3R,5R)-5-(bromomethyl)-6-oxo-8-phenyloctan-3-yl] 2,2-dimethylpropanoate (PubChem CID 162413566) has the molecular formula C20H29BrO3 and a molecular weight of 397.35 g/mol. Its IUPAC name is [(3R,5R)-5-(bromomethyl)-6-oxo-8-phenyloctan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,5R)-5-(bromomethyl)-6-oxo-8-phenyloctan-3-yl] 2,2-dimethylpropanoate
PubChem CID162413566
Molecular FormulaC20H29BrO3
Molecular Weight397.35 g/mol
Exact Mass396.13
IUPAC Name[(3R,5R)-5-(bromomethyl)-6-oxo-8-phenyloctan-3-yl] 2,2-dimethylpropanoate
SMILESCC[C@H](C[C@@H](CBr)C(=O)CCc1ccccc1)OC(=O)C(C)(C)C
InChIInChI=1S/C20H29BrO3/c1-5-17(24-19(23)20(2,3)4)13-16(14-21)18(22)12-11-15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3/t16-,17+/m0/s1
InChIKeyRWSQUGRWUCEASP-DLBZAZTESA-N
XLogP4.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-(bromomethyl)-6-oxo-8-phenyloctan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,5R)-5-(bromomethyl)-6-oxo-8-phenyloctan-3-yl] 2,2-dimethylpropanoate (CID 162413566) is [(3R,5R)-5-(bromomethyl)-6-oxo-8-phenyloctan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,5R)-5-(bromomethyl)-6-oxo-8-phenyloctan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,5R)-5-(bromomethyl)-6-oxo-8-phenyloctan-3-yl] 2,2-dimethylpropanoate is CC[C@H](C[C@@H](CBr)C(=O)CCc1ccccc1)OC(=O)C(C)(C)C.
What is the InChIKey of [(3R,5R)-5-(bromomethyl)-6-oxo-8-phenyloctan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is RWSQUGRWUCEASP-DLBZAZTESA-N. The full InChI is InChI=1S/C20H29BrO3/c1-5-17(24-19(23)20(2,3)4)13-16(14-21)18(22)12-11-15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of [(3R,5R)-5-(bromomethyl)-6-oxo-8-phenyloctan-3-yl] 2,2-dimethylpropanoate?
[(3R,5R)-5-(bromomethyl)-6-oxo-8-phenyloctan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 397.35 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-(bromomethyl)-6-oxo-8-phenyloctan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 162413566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).