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

C23H50O5SeSi2 — CID 134831895

IUPACmethyl (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate
SMILESCOC(=O)[C@@](C)([Se]C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H50O5SeSi2/c1-16(19(24)23(9,29-11)20(25)26-10)18(28-31(14,15)22(6,7)8)17(2)27-30(12,13)21(3,4)5/h16-19,24H,1-15H3/t16-,17+,18-,19+,23-/m0/s1
InChIKeyCECJUDCMHACEOP-ZGHDPVSRSA-N
MW541.78 g/mol
LogP5.89
Rot. Bonds10

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

methyl (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate (PubChem CID 134831895) has the molecular formula C23H50O5SeSi2 and a molecular weight of 541.78 g/mol. Its IUPAC name is methyl (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate
PubChem CID134831895
Molecular FormulaC23H50O5SeSi2
Molecular Weight541.78 g/mol
Exact Mass542.24
IUPAC Namemethyl (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate
SMILESCOC(=O)[C@@](C)([Se]C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H50O5SeSi2/c1-16(19(24)23(9,29-11)20(25)26-10)18(28-31(14,15)22(6,7)8)17(2)27-30(12,13)21(3,4)5/h16-19,24H,1-15H3/t16-,17+,18-,19+,23-/m0/s1
InChIKeyCECJUDCMHACEOP-ZGHDPVSRSA-N
XLogP5.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
(2S,3S,5R)-2-hexyl-3-hydroxy-5-((triisopropylsilyl)oxy)hexadecanoic acid
CID 11353049
(2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid
CID 25140052
methyl (2R,3S,4S,5S)-7-hydroxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 42600666
(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
CID 54577710
(2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoic acid
CID 54578144
Methyl (2rs,3rs,5s)-5-[t-butyl(dimethyl)-silyloxy]-2-hexyl-3-hydroxydecanoate
CID 129750031
Methyl (2rs,3rs,5s)-5-{[t-butyl(dimethyl)-silyl]oxy}-2-hexyl-3-hydroxyhexadecanoate
CID 129758874
(3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 132553530
methyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate
CID 134870353
methyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate
CID 134904415
(3R,4S,5S,6S)-6-(2-hydroxyethyl)-3,5-dimethyl-4-tri(propan-2-yl)silyloxyoxan-2-one
CID 135012526

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate?
The IUPAC name of methyl (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate (CID 134831895) is methyl (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate.
What is the SMILES notation for methyl (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate?
The canonical SMILES for methyl (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate is COC(=O)[C@@](C)([Se]C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate?
The InChIKey is CECJUDCMHACEOP-ZGHDPVSRSA-N. The full InChI is InChI=1S/C23H50O5SeSi2/c1-16(19(24)23(9,29-11)20(25)26-10)18(28-31(14,15)22(6,7)8)17(2)27-30(12,13)21(3,4)5/h16-19,24H,1-15H3/t16-,17+,18-,19+,23-/m0/s1.
What are the key properties of methyl (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate?
methyl (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate has a molecular weight of 541.78 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate is sourced from PubChem (CID 134831895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).