[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate

C44H52Br2O6Si — CID 159916435

IUPAC[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
SMILESC=C(Br)C[C@@H](CCCO)OC(=O)c1ccccc1.C=C(Br)C[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C30H35BrO3Si.C14H17BrO3/c1-24(31)23-26(34-29(32)25-15-8-5-9-16-25)17-14-22-33-35(30(2,3)4,27-18-10-6-11-19-27)28-20-12-7-13-21-28;1-11(15)10-13(8-5-9-16)18-14(17)12-6-3-2-4-7-12/h5-13,15-16,18-21,26H,1,14,17,22-23H2,2-4H3;2-4,6-7,13,16H,1,5,8-10H2/t26-;13-/m11/s1
InChIKeyNXVMWQOAHHSOAU-CRPMBFEOSA-N
MW864.79 g/mol
LogP10.15
Rot. Bonds18

About [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate

[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate (PubChem CID 159916435) has the molecular formula C44H52Br2O6Si and a molecular weight of 864.79 g/mol. Its IUPAC name is [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate.

Molecular Properties

Compound Name[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
PubChem CID159916435
Molecular FormulaC44H52Br2O6Si
Molecular Weight864.79 g/mol
Exact Mass862.19
IUPAC Name[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
SMILESC=C(Br)C[C@@H](CCCO)OC(=O)c1ccccc1.C=C(Br)C[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C30H35BrO3Si.C14H17BrO3/c1-24(31)23-26(34-29(32)25-15-8-5-9-16-25)17-14-22-33-35(30(2,3)4,27-18-10-6-11-19-27)28-20-12-7-13-21-28;1-11(15)10-13(8-5-9-16)18-14(17)12-6-3-2-4-7-12/h5-13,15-16,18-21,26H,1,14,17,22-23H2,2-4H3;2-4,6-7,13,16H,1,5,8-10H2/t26-;13-/m11/s1
InChIKeyNXVMWQOAHHSOAU-CRPMBFEOSA-N
XLogP10.15
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.79
LogP ≤ 510.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
CID 118056805
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane
CID 160977016
(4S)-7-[tert-butyl(diphenyl)silyl]oxy-2-methylhept-1-en-4-ol
CID 11003481
3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]hexane-1,6-diol
CID 154423315
tert-butyl-diphenyl-(4-phenylpent-4-enoxy)silane
CID 71605136
tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene
CID 160977015
[(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane
CID 71492902
[10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate
CID 46848457
5-[tert-butyl(diphenyl)silyl]oxypentyl 2-methylprop-2-enoate
CID 172860642
2-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]ethanol
CID 156707018

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate?
The IUPAC name of [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate (CID 159916435) is [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate.
What is the SMILES notation for [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate?
The canonical SMILES for [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate is C=C(Br)C[C@@H](CCCO)OC(=O)c1ccccc1.C=C(Br)C[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate?
The InChIKey is NXVMWQOAHHSOAU-CRPMBFEOSA-N. The full InChI is InChI=1S/C30H35BrO3Si.C14H17BrO3/c1-24(31)23-26(34-29(32)25-15-8-5-9-16-25)17-14-22-33-35(30(2,3)4,27-18-10-6-11-19-27)28-20-12-7-13-21-28;1-11(15)10-13(8-5-9-16)18-14(17)12-6-3-2-4-7-12/h5-13,15-16,18-21,26H,1,14,17,22-23H2,2-4H3;2-4,6-7,13,16H,1,5,8-10H2/t26-;13-/m11/s1.
What are the key properties of [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate?
[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate has a molecular weight of 864.79 g/mol, XLogP of 10.15, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate is sourced from PubChem (CID 159916435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).