[(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate

C32H46Br2O6Si2 — CID 139115330

IUPAC[(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)c2ccc(Br)cc2)C[C@H]1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C32H46Br2O6Si2/c1-31(2,3)41(7,8)39-27-20-28(40-42(9,10)32(4,5)6)26(38-30(36)22-13-17-24(34)18-14-22)19-25(27)37-29(35)21-11-15-23(33)16-12-21/h11-18,25-28H,19-20H2,1-10H3/t25-,26-,27-,28-/m1/s1
InChIKeyFLTCQPVHFHFSCN-BIYDSLDMSA-N
MW742.69 g/mol
LogP9.54
Rot. Bonds8

About [(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate

[(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate (PubChem CID 139115330) has the molecular formula C32H46Br2O6Si2 and a molecular weight of 742.69 g/mol. Its IUPAC name is [(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate
PubChem CID139115330
Molecular FormulaC32H46Br2O6Si2
Molecular Weight742.69 g/mol
Exact Mass740.12
IUPAC Name[(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)c2ccc(Br)cc2)C[C@H]1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C32H46Br2O6Si2/c1-31(2,3)41(7,8)39-27-20-28(40-42(9,10)32(4,5)6)26(38-30(36)22-13-17-24(34)18-14-22)19-25(27)37-29(35)21-11-15-23(33)16-12-21/h11-18,25-28H,19-20H2,1-10H3/t25-,26-,27-,28-/m1/s1
InChIKeyFLTCQPVHFHFSCN-BIYDSLDMSA-N
XLogP9.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.69
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
[(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate
CID 10721347
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
[3-(4-bromophenoxy)cyclobutyl]oxy-tert-butyl-dimethylsilane
CID 168964353
[(3aS,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] 4-nitrobenzoate
CID 11027639
[(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 67152952
[(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate
CID 10085967
[(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate
CID 135283023
[(1R,3S,5S,6S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 10994547
[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate
CID 11214317
[(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate
CID 23241927
methyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 156771632

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate?
The IUPAC name of [(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate (CID 139115330) is [(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate.
What is the SMILES notation for [(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate?
The canonical SMILES for [(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)c2ccc(Br)cc2)C[C@H]1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate?
The InChIKey is FLTCQPVHFHFSCN-BIYDSLDMSA-N. The full InChI is InChI=1S/C32H46Br2O6Si2/c1-31(2,3)41(7,8)39-27-20-28(40-42(9,10)32(4,5)6)26(38-30(36)22-13-17-24(34)18-14-22)19-25(27)37-29(35)21-11-15-23(33)16-12-21/h11-18,25-28H,19-20H2,1-10H3/t25-,26-,27-,28-/m1/s1.
What are the key properties of [(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate?
[(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate has a molecular weight of 742.69 g/mol, XLogP of 9.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate is sourced from PubChem (CID 139115330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).