methyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate

C31H48O6S2Si — CID 101383914

IUPACmethyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate
SMILESCCSC(SCC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C31H48O6S2Si/c1-9-38-30(39-10-2)28(36-22-24-19-15-12-16-20-24)26(35-21-23-17-13-11-14-18-23)25(32)27(29(33)34-6)37-40(7,8)31(3,4)5/h11-20,25-28,30,32H,9-10,21-22H2,1-8H3/t25-,26+,27-,28-/m1/s1
InChIKeyCLWJNMBNCOBNPR-JUDWXZBOSA-N
MW608.94 g/mol
LogP6.91
Rot. Bonds17

About methyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate

methyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate (PubChem CID 101383914) has the molecular formula C31H48O6S2Si and a molecular weight of 608.94 g/mol. Its IUPAC name is methyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate.

Molecular Properties

Compound Namemethyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate
PubChem CID101383914
Molecular FormulaC31H48O6S2Si
Molecular Weight608.94 g/mol
Exact Mass608.27
IUPAC Namemethyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate
SMILESCCSC(SCC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C31H48O6S2Si/c1-9-38-30(39-10-2)28(36-22-24-19-15-12-16-20-24)26(35-21-23-17-13-11-14-18-23)25(32)27(29(33)34-6)37-40(7,8)31(3,4)5/h11-20,25-28,30,32H,9-10,21-22H2,1-8H3/t25-,26+,27-,28-/m1/s1
InChIKeyCLWJNMBNCOBNPR-JUDWXZBOSA-N
XLogP6.91
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.94
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11271071
ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate
CID 102125508
methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate
CID 15449425
methyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoate
CID 25128686
methyl (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-[(2R)-oxiran-2-yl]propanoate
CID 99772362
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
benzyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate
CID 59211797
methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate
CID 66572585
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
CID 11791672
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)butanoate
CID 131734747

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate?
The IUPAC name of methyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate (CID 101383914) is methyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate.
What is the SMILES notation for methyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate?
The canonical SMILES for methyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate is CCSC(SCC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate?
The InChIKey is CLWJNMBNCOBNPR-JUDWXZBOSA-N. The full InChI is InChI=1S/C31H48O6S2Si/c1-9-38-30(39-10-2)28(36-22-24-19-15-12-16-20-24)26(35-21-23-17-13-11-14-18-23)25(32)27(29(33)34-6)37-40(7,8)31(3,4)5/h11-20,25-28,30,32H,9-10,21-22H2,1-8H3/t25-,26+,27-,28-/m1/s1.
What are the key properties of methyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate?
methyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate has a molecular weight of 608.94 g/mol, XLogP of 6.91, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate is sourced from PubChem (CID 101383914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).