dimethyl (2S)-2-[(6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,8-dimethyl-3-oxodecanoyl]oxybutanedioate

C24H44O9Si — CID 46237118

IUPACdimethyl (2S)-2-[(6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,8-dimethyl-3-oxodecanoyl]oxybutanedioate
SMILESCC[C@H](C)C[C@](C)(O[Si](C)(C)C(C)(C)C)C(O)CC(=O)CC(=O)O[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C24H44O9Si/c1-11-16(2)15-24(6,33-34(9,10)23(3,4)5)19(26)12-17(25)13-21(28)32-18(22(29)31-8)14-20(27)30-7/h16,18-19,26H,11-15H2,1-10H3/t16-,18-,19?,24-/m0/s1
InChIKeyPJDVGHZJTFMSTF-LENFNMTISA-N
MW504.69 g/mol
LogP3.56
Rot. Bonds14

About dimethyl (2S)-2-[(6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,8-dimethyl-3-oxodecanoyl]oxybutanedioate

dimethyl (2S)-2-[(6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,8-dimethyl-3-oxodecanoyl]oxybutanedioate (PubChem CID 46237118) has the molecular formula C24H44O9Si and a molecular weight of 504.69 g/mol. Its IUPAC name is dimethyl (2S)-2-[(6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,8-dimethyl-3-oxodecanoyl]oxybutanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,8-dimethyl-3-oxodecanoyl]oxybutanedioate
PubChem CID46237118
Molecular FormulaC24H44O9Si
Molecular Weight504.69 g/mol
Exact Mass504.28
IUPAC Namedimethyl (2S)-2-[(6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,8-dimethyl-3-oxodecanoyl]oxybutanedioate
SMILESCC[C@H](C)C[C@](C)(O[Si](C)(C)C(C)(C)C)C(O)CC(=O)CC(=O)O[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C24H44O9Si/c1-11-16(2)15-24(6,33-34(9,10)23(3,4)5)19(26)12-17(25)13-21(28)32-18(22(29)31-8)14-20(27)30-7/h16,18-19,26H,11-15H2,1-10H3/t16-,18-,19?,24-/m0/s1
InChIKeyPJDVGHZJTFMSTF-LENFNMTISA-N
XLogP3.56
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.69
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-Deoxy-8,17-dihydroxyerythronolide B
CID 139588485
Erythronolide A
CID 3082261
methyl (2S,3R,4S)-2-(3-((tert-butyldimethylsilyl)oxy)propyl)-2,3-dihydroxy-4-methylhexanoate
CID 10893444
diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate
CID 14737948
methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate
CID 23631142
methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate
CID 25170445
1-[(3r)-Acetoxystearoyl]-2-acetylglycerol
CID 129891659
(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
Diethyl 2-(3,4-dihydroxy-1-triethylsilyloxypentan-2-yl)-2-trimethylsilyloxypropanedioate
CID 134944757
tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate
CID 135013937
methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate
CID 135020846
dimethyl (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-hydroxyoxolane-2,3-dicarboxylate
CID 135020847

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,8-dimethyl-3-oxodecanoyl]oxybutanedioate?
The IUPAC name of dimethyl (2S)-2-[(6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,8-dimethyl-3-oxodecanoyl]oxybutanedioate (CID 46237118) is dimethyl (2S)-2-[(6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,8-dimethyl-3-oxodecanoyl]oxybutanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,8-dimethyl-3-oxodecanoyl]oxybutanedioate?
The canonical SMILES for dimethyl (2S)-2-[(6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,8-dimethyl-3-oxodecanoyl]oxybutanedioate is CC[C@H](C)C[C@](C)(O[Si](C)(C)C(C)(C)C)C(O)CC(=O)CC(=O)O[C@@H](CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[(6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,8-dimethyl-3-oxodecanoyl]oxybutanedioate?
The InChIKey is PJDVGHZJTFMSTF-LENFNMTISA-N. The full InChI is InChI=1S/C24H44O9Si/c1-11-16(2)15-24(6,33-34(9,10)23(3,4)5)19(26)12-17(25)13-21(28)32-18(22(29)31-8)14-20(27)30-7/h16,18-19,26H,11-15H2,1-10H3/t16-,18-,19?,24-/m0/s1.
What are the key properties of dimethyl (2S)-2-[(6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,8-dimethyl-3-oxodecanoyl]oxybutanedioate?
dimethyl (2S)-2-[(6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,8-dimethyl-3-oxodecanoyl]oxybutanedioate has a molecular weight of 504.69 g/mol, XLogP of 3.56, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,8-dimethyl-3-oxodecanoyl]oxybutanedioate is sourced from PubChem (CID 46237118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).