diethyl (2S,3R,4S,5R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxy-4-methylheptanedioate

C24H50O8Si2 — CID 11005867

IUPACdiethyl (2S,3R,4S,5R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxy-4-methylheptanedioate
SMILESCCOC(=O)[C@@H](O)[C@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C24H50O8Si2/c1-14-29-21(27)18(26)17(25)16(3)19(31-33(10,11)23(4,5)6)20(22(28)30-15-2)32-34(12,13)24(7,8)9/h16-20,25-26H,14-15H2,1-13H3/t16-,17+,18-,19+,20-/m0/s1
InChIKeyCTGXXEHOJAVODC-YHDCXSKOSA-N
MW522.83 g/mol
LogP4.25
Rot. Bonds12

About diethyl (2S,3R,4S,5R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxy-4-methylheptanedioate

diethyl (2S,3R,4S,5R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxy-4-methylheptanedioate (PubChem CID 11005867) has the molecular formula C24H50O8Si2 and a molecular weight of 522.83 g/mol. Its IUPAC name is diethyl (2S,3R,4S,5R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxy-4-methylheptanedioate.

Molecular Properties

Compound Namediethyl (2S,3R,4S,5R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxy-4-methylheptanedioate
PubChem CID11005867
Molecular FormulaC24H50O8Si2
Molecular Weight522.83 g/mol
Exact Mass522.30
IUPAC Namediethyl (2S,3R,4S,5R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxy-4-methylheptanedioate
SMILESCCOC(=O)[C@@H](O)[C@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C24H50O8Si2/c1-14-29-21(27)18(26)17(25)16(3)19(31-33(10,11)23(4,5)6)20(22(28)30-15-2)32-34(12,13)24(7,8)9/h16-20,25-26H,14-15H2,1-13H3/t16-,17+,18-,19+,20-/m0/s1
InChIKeyCTGXXEHOJAVODC-YHDCXSKOSA-N
XLogP4.25
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.83
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R,4S)-2-(3-((tert-butyldimethylsilyl)oxy)propyl)-2,3-dihydroxy-4-methylhexanoate
CID 10893444
(2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one
CID 11028171
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate
CID 14737948
ethyl (2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyoctanoate
CID 23642893
(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
(2r,3s,6s)-Ethyl 6-(t-butyldimethylsilyloxy)-2,3-dihydroxyheptanoate
CID 129843402
methyl (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate
CID 134831895
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841387

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R,4S,5R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxy-4-methylheptanedioate?
The IUPAC name of diethyl (2S,3R,4S,5R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxy-4-methylheptanedioate (CID 11005867) is diethyl (2S,3R,4S,5R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxy-4-methylheptanedioate.
What is the SMILES notation for diethyl (2S,3R,4S,5R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxy-4-methylheptanedioate?
The canonical SMILES for diethyl (2S,3R,4S,5R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxy-4-methylheptanedioate is CCOC(=O)[C@@H](O)[C@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl (2S,3R,4S,5R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxy-4-methylheptanedioate?
The InChIKey is CTGXXEHOJAVODC-YHDCXSKOSA-N. The full InChI is InChI=1S/C24H50O8Si2/c1-14-29-21(27)18(26)17(25)16(3)19(31-33(10,11)23(4,5)6)20(22(28)30-15-2)32-34(12,13)24(7,8)9/h16-20,25-26H,14-15H2,1-13H3/t16-,17+,18-,19+,20-/m0/s1.
What are the key properties of diethyl (2S,3R,4S,5R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxy-4-methylheptanedioate?
diethyl (2S,3R,4S,5R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxy-4-methylheptanedioate has a molecular weight of 522.83 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R,4S,5R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxy-4-methylheptanedioate is sourced from PubChem (CID 11005867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).