[(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate

C21H33BrO4Si — CID 10718662

IUPAC[(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate
SMILESC=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](COCc1ccc(Br)cc1)OC(C)=O
InChIInChI=1S/C21H33BrO4Si/c1-8-18(14-25-27(6,7)21(3,4)5)20(26-16(2)23)15-24-13-17-9-11-19(22)12-10-17/h8-12,18,20H,1,13-15H2,2-7H3/t18-,20-/m0/s1
InChIKeyNBYVVSCPXNVHDM-ICSRJNTNSA-N
MW457.48 g/mol
LogP5.72
Rot. Bonds10

About [(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate

[(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate (PubChem CID 10718662) has the molecular formula C21H33BrO4Si and a molecular weight of 457.48 g/mol. Its IUPAC name is [(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate
PubChem CID10718662
Molecular FormulaC21H33BrO4Si
Molecular Weight457.48 g/mol
Exact Mass456.13
IUPAC Name[(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate
SMILESC=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](COCc1ccc(Br)cc1)OC(C)=O
InChIInChI=1S/C21H33BrO4Si/c1-8-18(14-25-27(6,7)21(3,4)5)20(26-16(2)23)15-24-13-17-9-11-19(22)12-10-17/h8-12,18,20H,1,13-15H2,2-7H3/t18-,20-/m0/s1
InChIKeyNBYVVSCPXNVHDM-ICSRJNTNSA-N
XLogP5.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate
CID 10500287
(4-bromophenyl)methoxy-tert-butyl-dimethylsilane
CID 10859583
[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate
CID 10971559
[(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate
CID 23254785
[(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
tert-butyl-[(2S,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-3,4-dimethylhept-6-enoxy]-dimethylsilane
CID 11102001
[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate
CID 11175040
2-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropan-2-yl]oxyacetic acid
CID 19350803
[(1S,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]hex-5-en-3-yl] 2,2,2-trifluoroacetate
CID 89190689
[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate
CID 10697681
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate?
The IUPAC name of [(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate (CID 10718662) is [(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate.
What is the SMILES notation for [(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate?
The canonical SMILES for [(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate is C=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](COCc1ccc(Br)cc1)OC(C)=O.
What is the InChIKey of [(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate?
The InChIKey is NBYVVSCPXNVHDM-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H33BrO4Si/c1-8-18(14-25-27(6,7)21(3,4)5)20(26-16(2)23)15-24-13-17-9-11-19(22)12-10-17/h8-12,18,20H,1,13-15H2,2-7H3/t18-,20-/m0/s1.
What are the key properties of [(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate?
[(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate has a molecular weight of 457.48 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate is sourced from PubChem (CID 10718662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).