methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate

C38H46O5Si — CID 11082622

IUPACmethyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)[C@H](C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1
InChIInChI=1S/C38H46O5Si/c1-30(35(37(39)40-5)26-31-18-10-6-11-19-31)36(42-29-41-27-32-20-12-7-13-21-32)28-43-44(38(2,3)4,33-22-14-8-15-23-33)34-24-16-9-17-25-34/h6-25,30,35-36H,26-29H2,1-5H3/t30-,35-,36+/m0/s1
InChIKeyROKCZAODKFTJQP-BHQPUTRGSA-N
MW610.87 g/mol
LogP6.79
Rot. Bonds15

About methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate

methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate (PubChem CID 11082622) has the molecular formula C38H46O5Si and a molecular weight of 610.87 g/mol. Its IUPAC name is methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
PubChem CID11082622
Molecular FormulaC38H46O5Si
Molecular Weight610.87 g/mol
Exact Mass610.31
IUPAC Namemethyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)[C@H](C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1
InChIInChI=1S/C38H46O5Si/c1-30(35(37(39)40-5)26-31-18-10-6-11-19-31)36(42-29-41-27-32-20-12-7-13-21-32)28-43-44(38(2,3)4,33-22-14-8-15-23-33)34-24-16-9-17-25-34/h6-25,30,35-36H,26-29H2,1-5H3/t30-,35-,36+/m0/s1
InChIKeyROKCZAODKFTJQP-BHQPUTRGSA-N
XLogP6.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.87
LogP ≤ 56.79
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 (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
CID 11081908
tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate
CID 100990271
[(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
(3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol
CID 101267153
(Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid
CID 11038911
methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate
CID 100972027
methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-phenylmethoxypentanoate
CID 11649711
methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-phenylpropanoate
CID 11742789
tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate
CID 100990270
tert-butyl-[(2S,3S,4R,5S,6S)-2-methoxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptoxy]-diphenylsilane
CID 11556737
methyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate
CID 102512037
benzyl N-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 169099958

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate?
The IUPAC name of methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate (CID 11082622) is methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate.
What is the SMILES notation for methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate?
The canonical SMILES for methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate is COC(=O)[C@@H](Cc1ccccc1)[C@H](C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1.
What is the InChIKey of methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate?
The InChIKey is ROKCZAODKFTJQP-BHQPUTRGSA-N. The full InChI is InChI=1S/C38H46O5Si/c1-30(35(37(39)40-5)26-31-18-10-6-11-19-31)36(42-29-41-27-32-20-12-7-13-21-32)28-43-44(38(2,3)4,33-22-14-8-15-23-33)34-24-16-9-17-25-34/h6-25,30,35-36H,26-29H2,1-5H3/t30-,35-,36+/m0/s1.
What are the key properties of methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate?
methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate has a molecular weight of 610.87 g/mol, XLogP of 6.79, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate is sourced from PubChem (CID 11082622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).