[(1R,5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methyl-3-phenylcyclohex-2-en-1-yl] acetate

C19H25BrO3 — CID 11760709

IUPAC[(1R,5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methyl-3-phenylcyclohex-2-en-1-yl] acetate
SMILESCO[C@](C)(CBr)[C@@H]1CC(c2ccccc2)=C(C)[C@H](OC(C)=O)C1
InChIInChI=1S/C19H25BrO3/c1-13-17(15-8-6-5-7-9-15)10-16(19(3,12-20)22-4)11-18(13)23-14(2)21/h5-9,16,18H,10-12H2,1-4H3/t16-,18-,19-/m1/s1
InChIKeyRFGIYJHJPRFNPX-BHIYHBOVSA-N
MW381.31 g/mol
LogP4.60
Rot. Bonds5

About [(1R,5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methyl-3-phenylcyclohex-2-en-1-yl] acetate

[(1R,5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methyl-3-phenylcyclohex-2-en-1-yl] acetate (PubChem CID 11760709) has the molecular formula C19H25BrO3 and a molecular weight of 381.31 g/mol. Its IUPAC name is [(1R,5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methyl-3-phenylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methyl-3-phenylcyclohex-2-en-1-yl] acetate
PubChem CID11760709
Molecular FormulaC19H25BrO3
Molecular Weight381.31 g/mol
Exact Mass380.10
IUPAC Name[(1R,5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methyl-3-phenylcyclohex-2-en-1-yl] acetate
SMILESCO[C@](C)(CBr)[C@@H]1CC(c2ccccc2)=C(C)[C@H](OC(C)=O)C1
InChIInChI=1S/C19H25BrO3/c1-13-17(15-8-6-5-7-9-15)10-16(19(3,12-20)22-4)11-18(13)23-14(2)21/h5-9,16,18H,10-12H2,1-4H3/t16-,18-,19-/m1/s1
InChIKeyRFGIYJHJPRFNPX-BHIYHBOVSA-N
XLogP4.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3R,5S)-5-acetyloxy-2-methyl-3-phenylcyclopenten-1-yl]-4-methylpentanoate
CID 11089230
[5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
CID 10083656
(5S)-5-(1-bromo-2-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one
CID 15628272
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
[(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate
CID 11403778
[(4E)-4-hydroxyimino-2,3-diphenylcyclopent-2-en-1-yl] acetate
CID 10470463
[2-(4-tert-butylphenyl)cyclopropyl] acetate
CID 175297807
tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 11345968
cyclopropyl 3-bromo-2,2-diphenylpropanoate
CID 174568093
aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride
CID 68741763
[(1S,3S)-3-methyl-2,3-dihydro-1H-inden-1-yl] acetate
CID 11961495
(1-bromo-2-methoxypropan-2-yl)benzene
CID 14288292

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methyl-3-phenylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methyl-3-phenylcyclohex-2-en-1-yl] acetate (CID 11760709) is [(1R,5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methyl-3-phenylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methyl-3-phenylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methyl-3-phenylcyclohex-2-en-1-yl] acetate is CO[C@](C)(CBr)[C@@H]1CC(c2ccccc2)=C(C)[C@H](OC(C)=O)C1.
What is the InChIKey of [(1R,5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methyl-3-phenylcyclohex-2-en-1-yl] acetate?
The InChIKey is RFGIYJHJPRFNPX-BHIYHBOVSA-N. The full InChI is InChI=1S/C19H25BrO3/c1-13-17(15-8-6-5-7-9-15)10-16(19(3,12-20)22-4)11-18(13)23-14(2)21/h5-9,16,18H,10-12H2,1-4H3/t16-,18-,19-/m1/s1.
What are the key properties of [(1R,5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methyl-3-phenylcyclohex-2-en-1-yl] acetate?
[(1R,5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methyl-3-phenylcyclohex-2-en-1-yl] acetate has a molecular weight of 381.31 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methyl-3-phenylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 11760709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).