[(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate

C17H21BrO5 — CID 10500287

IUPAC[(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate
SMILESC=C[C@@H](COC(C)=O)[C@H](COCc1ccc(Br)cc1)OC(C)=O
InChIInChI=1S/C17H21BrO5/c1-4-15(10-22-12(2)19)17(23-13(3)20)11-21-9-14-5-7-16(18)8-6-14/h4-8,15,17H,1,9-11H2,2-3H3/t15-,17-/m0/s1
InChIKeyFSLMEMYECNJESV-RDJZCZTQSA-N
MW385.25 g/mol
LogP3.26
Rot. Bonds9

About [(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate

[(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate (PubChem CID 10500287) has the molecular formula C17H21BrO5 and a molecular weight of 385.25 g/mol. Its IUPAC name is [(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate
PubChem CID10500287
Molecular FormulaC17H21BrO5
Molecular Weight385.25 g/mol
Exact Mass384.06
IUPAC Name[(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate
SMILESC=C[C@@H](COC(C)=O)[C@H](COCc1ccc(Br)cc1)OC(C)=O
InChIInChI=1S/C17H21BrO5/c1-4-15(10-22-12(2)19)17(23-13(3)20)11-21-9-14-5-7-16(18)8-6-14/h4-8,15,17H,1,9-11H2,2-3H3/t15-,17-/m0/s1
InChIKeyFSLMEMYECNJESV-RDJZCZTQSA-N
XLogP3.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate
CID 10718662
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
2-amino-3-[(4-bromophenyl)methoxy]propanamide
CID 82827712
[(2R,3R)-4-hydroxy-1,3-bis(phenylmethoxy)hex-5-en-2-yl] acetate
CID 101392493
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975
[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
CID 15942144
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
[3-acetyloxy-2-(4-bromophenoxy)propyl] acetate
CID 125479775
[(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate
CID 14312025
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
CID 11076288
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
2-[(4-bromophenyl)methoxymethyl]butane-1-sulfonamide
CID 82827482

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate?
The IUPAC name of [(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate (CID 10500287) is [(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate.
What is the SMILES notation for [(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate?
The canonical SMILES for [(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate is C=C[C@@H](COC(C)=O)[C@H](COCc1ccc(Br)cc1)OC(C)=O.
What is the InChIKey of [(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate?
The InChIKey is FSLMEMYECNJESV-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H21BrO5/c1-4-15(10-22-12(2)19)17(23-13(3)20)11-21-9-14-5-7-16(18)8-6-14/h4-8,15,17H,1,9-11H2,2-3H3/t15-,17-/m0/s1.
What are the key properties of [(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate?
[(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate has a molecular weight of 385.25 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate is sourced from PubChem (CID 10500287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).