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

C36H42O5Si — CID 11731539

IUPACmethyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-(phenylmethoxymethoxy)pentanoate
SMILESCOC(=O)C[C@H](c1ccccc1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1
InChIInChI=1S/C36H42O5Si/c1-36(2,3)42(31-21-13-7-14-22-31,32-23-15-8-16-24-32)41-27-34(40-28-39-26-29-17-9-5-10-18-29)33(25-35(37)38-4)30-19-11-6-12-20-30/h5-24,33-34H,25-28H2,1-4H3/t33-,34-/m1/s1
InChIKeyIFACVXCNRKYVAJ-KKLWWLSJSA-N
MW582.81 g/mol
LogP6.47
Rot. Bonds14

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

methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-(phenylmethoxymethoxy)pentanoate (PubChem CID 11731539) has the molecular formula C36H42O5Si and a molecular weight of 582.81 g/mol. Its IUPAC name is methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-(phenylmethoxymethoxy)pentanoate.

Molecular Properties

Compound Namemethyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-(phenylmethoxymethoxy)pentanoate
PubChem CID11731539
Molecular FormulaC36H42O5Si
Molecular Weight582.81 g/mol
Exact Mass582.28
IUPAC Namemethyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-(phenylmethoxymethoxy)pentanoate
SMILESCOC(=O)C[C@H](c1ccccc1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1
InChIInChI=1S/C36H42O5Si/c1-36(2,3)42(31-21-13-7-14-22-31,32-23-15-8-16-24-32)41-27-34(40-28-39-26-29-17-9-5-10-18-29)33(25-35(37)38-4)30-19-11-6-12-20-30/h5-24,33-34H,25-28H2,1-4H3/t33-,34-/m1/s1
InChIKeyIFACVXCNRKYVAJ-KKLWWLSJSA-N
XLogP6.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.81
LogP ≤ 56.47
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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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-(phenylmethoxymethoxy)pentanoate?
The IUPAC name of methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-(phenylmethoxymethoxy)pentanoate (CID 11731539) is methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-(phenylmethoxymethoxy)pentanoate.
What is the SMILES notation for methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-(phenylmethoxymethoxy)pentanoate?
The canonical SMILES for methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-(phenylmethoxymethoxy)pentanoate is COC(=O)C[C@H](c1ccccc1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1.
What is the InChIKey of methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-(phenylmethoxymethoxy)pentanoate?
The InChIKey is IFACVXCNRKYVAJ-KKLWWLSJSA-N. The full InChI is InChI=1S/C36H42O5Si/c1-36(2,3)42(31-21-13-7-14-22-31,32-23-15-8-16-24-32)41-27-34(40-28-39-26-29-17-9-5-10-18-29)33(25-35(37)38-4)30-19-11-6-12-20-30/h5-24,33-34H,25-28H2,1-4H3/t33-,34-/m1/s1.
What are the key properties of methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-(phenylmethoxymethoxy)pentanoate?
methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-(phenylmethoxymethoxy)pentanoate has a molecular weight of 582.81 g/mol, XLogP of 6.47, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-(phenylmethoxymethoxy)pentanoate is sourced from PubChem (CID 11731539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).