[(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate

C18H25BrO4 — CID 11047269

IUPAC[(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate
SMILESC[C@H](C=O)CC[C@H](OC(=O)CBr)[C@H](C)COCc1ccccc1
InChIInChI=1S/C18H25BrO4/c1-14(11-20)8-9-17(23-18(21)10-19)15(2)12-22-13-16-6-4-3-5-7-16/h3-7,11,14-15,17H,8-10,12-13H2,1-2H3/t14-,15+,17-/m0/s1
InChIKeyLREKRTRMTKLYMH-UXLLHSPISA-N
MW385.30 g/mol
LogP3.76
Rot. Bonds11

About [(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate

[(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate (PubChem CID 11047269) has the molecular formula C18H25BrO4 and a molecular weight of 385.30 g/mol. Its IUPAC name is [(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate.

Molecular Properties

Compound Name[(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate
PubChem CID11047269
Molecular FormulaC18H25BrO4
Molecular Weight385.30 g/mol
Exact Mass384.09
IUPAC Name[(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate
SMILESC[C@H](C=O)CC[C@H](OC(=O)CBr)[C@H](C)COCc1ccccc1
InChIInChI=1S/C18H25BrO4/c1-14(11-20)8-9-17(23-18(21)10-19)15(2)12-22-13-16-6-4-3-5-7-16/h3-7,11,14-15,17H,8-10,12-13H2,1-2H3/t14-,15+,17-/m0/s1
InChIKeyLREKRTRMTKLYMH-UXLLHSPISA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
(5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate
CID 143972019
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
[(2S)-2-phenylmethoxypropyl] 2-bromoacetate
CID 131871221
(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 12995469
4-methyl-2-(phenylmethoxymethyl)pentanal
CID 141220346
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate
CID 11099256

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate?
The IUPAC name of [(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate (CID 11047269) is [(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate.
What is the SMILES notation for [(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate?
The canonical SMILES for [(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate is C[C@H](C=O)CC[C@H](OC(=O)CBr)[C@H](C)COCc1ccccc1.
What is the InChIKey of [(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate?
The InChIKey is LREKRTRMTKLYMH-UXLLHSPISA-N. The full InChI is InChI=1S/C18H25BrO4/c1-14(11-20)8-9-17(23-18(21)10-19)15(2)12-22-13-16-6-4-3-5-7-16/h3-7,11,14-15,17H,8-10,12-13H2,1-2H3/t14-,15+,17-/m0/s1.
What are the key properties of [(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate?
[(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate has a molecular weight of 385.30 g/mol, XLogP of 3.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate is sourced from PubChem (CID 11047269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).