2-bromo-6-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(2-methylprop-1-enyl)cyclopentyl]phenol

C21H33BrO3Si — CID 11583027

IUPAC2-bromo-6-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(2-methylprop-1-enyl)cyclopentyl]phenol
SMILESCC(C)=C[C@@H]1[C@@H](c2cccc(Br)c2O)[C@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H33BrO3Si/c1-13(2)11-15-18(25-26(6,7)21(3,4)5)12-17(23)19(15)14-9-8-10-16(22)20(14)24/h8-11,15,17-19,23-24H,12H2,1-7H3/t15-,17+,18+,19+/m0/s1
InChIKeyXRZCYLDIAIUXDU-JCHJZTRSSA-N
MW441.48 g/mol
LogP5.98
Rot. Bonds4

About 2-bromo-6-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(2-methylprop-1-enyl)cyclopentyl]phenol

2-bromo-6-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(2-methylprop-1-enyl)cyclopentyl]phenol (PubChem CID 11583027) has the molecular formula C21H33BrO3Si and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-bromo-6-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(2-methylprop-1-enyl)cyclopentyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(2-methylprop-1-enyl)cyclopentyl]phenol
PubChem CID11583027
Molecular FormulaC21H33BrO3Si
Molecular Weight441.48 g/mol
Exact Mass440.14
IUPAC Name2-bromo-6-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(2-methylprop-1-enyl)cyclopentyl]phenol
SMILESCC(C)=C[C@@H]1[C@@H](c2cccc(Br)c2O)[C@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H33BrO3Si/c1-13(2)11-15-18(25-26(6,7)21(3,4)5)12-17(23)19(15)14-9-8-10-16(22)20(14)24/h8-11,15,17-19,23-24H,12H2,1-7H3/t15-,17+,18+,19+/m0/s1
InChIKeyXRZCYLDIAIUXDU-JCHJZTRSSA-N
XLogP5.98
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
(1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde
CID 162048676
ethyl (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate
CID 168771430
(1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-ol
CID 124636580
2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-amine
CID 76789433
[(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate
CID 139115330
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal
CID 139608774
(1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol
CID 11336424
1-(2-amino-3-bromoanilino)-3-[(2R,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-2-yl]propan-2-ol
CID 172690996
3-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]phenol
CID 102266258
cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-ol
CID 91867100

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(2-methylprop-1-enyl)cyclopentyl]phenol?
The IUPAC name of 2-bromo-6-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(2-methylprop-1-enyl)cyclopentyl]phenol (CID 11583027) is 2-bromo-6-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(2-methylprop-1-enyl)cyclopentyl]phenol.
What is the SMILES notation for 2-bromo-6-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(2-methylprop-1-enyl)cyclopentyl]phenol?
The canonical SMILES for 2-bromo-6-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(2-methylprop-1-enyl)cyclopentyl]phenol is CC(C)=C[C@@H]1[C@@H](c2cccc(Br)c2O)[C@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-bromo-6-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(2-methylprop-1-enyl)cyclopentyl]phenol?
The InChIKey is XRZCYLDIAIUXDU-JCHJZTRSSA-N. The full InChI is InChI=1S/C21H33BrO3Si/c1-13(2)11-15-18(25-26(6,7)21(3,4)5)12-17(23)19(15)14-9-8-10-16(22)20(14)24/h8-11,15,17-19,23-24H,12H2,1-7H3/t15-,17+,18+,19+/m0/s1.
What are the key properties of 2-bromo-6-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(2-methylprop-1-enyl)cyclopentyl]phenol?
2-bromo-6-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(2-methylprop-1-enyl)cyclopentyl]phenol has a molecular weight of 441.48 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(2-methylprop-1-enyl)cyclopentyl]phenol is sourced from PubChem (CID 11583027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).