[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate

C25H36O5Si — CID 156755731

IUPAC[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate
SMILESCOc1ccc(COCC[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H36O5Si/c1-25(2,3)31(5,6)29-19-23(30-24(26)21-10-8-7-9-11-21)16-17-28-18-20-12-14-22(27-4)15-13-20/h7-15,23H,16-19H2,1-6H3/t23-/m1/s1
InChIKeyWYLQZYSQWLVJTG-HSZRJFAPSA-N
MW444.64 g/mol
LogP5.85
Rot. Bonds11

About [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate

[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate (PubChem CID 156755731) has the molecular formula C25H36O5Si and a molecular weight of 444.64 g/mol. Its IUPAC name is [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate
PubChem CID156755731
Molecular FormulaC25H36O5Si
Molecular Weight444.64 g/mol
Exact Mass444.23
IUPAC Name[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate
SMILESCOc1ccc(COCC[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H36O5Si/c1-25(2,3)31(5,6)29-19-23(30-24(26)21-10-8-7-9-11-21)16-17-28-18-20-12-14-22(27-4)15-13-20/h7-15,23H,16-19H2,1-6H3/t23-/m1/s1
InChIKeyWYLQZYSQWLVJTG-HSZRJFAPSA-N
XLogP5.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate with MolForge

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Related Compounds

tert-butyl-[6-[(4-methoxyphenyl)methoxy]-2-trityloxyhexoxy]-dimethylsilane
CID 15417385
4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 72970803
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentanal
CID 20725796
1-[tert-butyl(dimethyl)silyl]oxyhex-5-en-3-yl benzoate
CID 168819463
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] benzoate
CID 163284398
[(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate
CID 10746096
[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate
CID 102522730
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]hexane-1,2-diol
CID 46211134
2-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropan-2-yl]oxyacetic acid
CID 19350803
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
methyl (E)-3-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxybutan-2-yl]oxyprop-2-enoate
CID 10894529

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate?
The IUPAC name of [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate (CID 156755731) is [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate.
What is the SMILES notation for [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate?
The canonical SMILES for [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate is COc1ccc(COCC[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate?
The InChIKey is WYLQZYSQWLVJTG-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H36O5Si/c1-25(2,3)31(5,6)29-19-23(30-24(26)21-10-8-7-9-11-21)16-17-28-18-20-12-14-22(27-4)15-13-20/h7-15,23H,16-19H2,1-6H3/t23-/m1/s1.
What are the key properties of [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate?
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate has a molecular weight of 444.64 g/mol, XLogP of 5.85, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate is sourced from PubChem (CID 156755731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).