methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate

C31H40O5Si — CID 11081908

IUPACmethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
SMILESCOC(=O)C[C@H](C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1
InChIInChI=1S/C31H40O5Si/c1-25(21-30(32)33-5)29(35-24-34-22-26-15-9-6-10-16-26)23-36-37(31(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,25,29H,21-24H2,1-5H3/t25-,29+/m0/s1
InChIKeyZBKYJGSTINRMPG-ABYGYWHVSA-N
MW520.74 g/mol
LogP5.32
Rot. Bonds13

About methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate

methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate (PubChem CID 11081908) has the molecular formula C31H40O5Si and a molecular weight of 520.74 g/mol. Its IUPAC name is methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
PubChem CID11081908
Molecular FormulaC31H40O5Si
Molecular Weight520.74 g/mol
Exact Mass520.26
IUPAC Namemethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
SMILESCOC(=O)C[C@H](C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1
InChIInChI=1S/C31H40O5Si/c1-25(21-30(32)33-5)29(35-24-34-22-26-15-9-6-10-16-26)23-36-37(31(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,25,29H,21-24H2,1-5H3/t25-,29+/m0/s1
InChIKeyZBKYJGSTINRMPG-ABYGYWHVSA-N
XLogP5.32
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.74
LogP ≤ 55.32
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
CID 11082622
methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-phenylmethoxypentanoate
CID 11649711
(3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol
CID 101267153
[(2R,3S,5R,7S,9S,10S)-11-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3,5,7,9-tetramethyl-10-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate
CID 11468214
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
CID 11749095
(Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid
CID 11038911
tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate
CID 100990271
tert-butyl-[(2S,3S,4R,5S,6S)-2-methoxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptoxy]-diphenylsilane
CID 11556737
(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methylpentan-1-ol
CID 11742663
[(3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-1-en-3-yl] (3R,4S)-4-methyl-3-phenylmethoxyhex-5-enoate
CID 24905945
(2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one
CID 102309188
(2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol
CID 11542185

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate?
The IUPAC name of methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate (CID 11081908) is methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate.
What is the SMILES notation for methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate?
The canonical SMILES for methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate is COC(=O)C[C@H](C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1.
What is the InChIKey of methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate?
The InChIKey is ZBKYJGSTINRMPG-ABYGYWHVSA-N. The full InChI is InChI=1S/C31H40O5Si/c1-25(21-30(32)33-5)29(35-24-34-22-26-15-9-6-10-16-26)23-36-37(31(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,25,29H,21-24H2,1-5H3/t25-,29+/m0/s1.
What are the key properties of methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate?
methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate has a molecular weight of 520.74 g/mol, XLogP of 5.32, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate is sourced from PubChem (CID 11081908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).