(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanoic acid

C22H44O5Si — CID 59211749

IUPAC(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanoic acid
SMILESCC(C)CC(CC(=O)OC(C)(C)C)[C@H](C[C@@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O5Si/c1-15(2)12-17(14-19(23)26-21(4,5)6)18(13-16(3)20(24)25)27-28(10,11)22(7,8)9/h15-18H,12-14H2,1-11H3,(H,24,25)/t16-,17?,18+/m1/s1
InChIKeyJJEAEVXIJFBOCF-BLAYRMRBSA-N
MW416.68 g/mol
LogP5.88
Rot. Bonds10

About (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanoic acid

(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanoic acid (PubChem CID 59211749) has the molecular formula C22H44O5Si and a molecular weight of 416.68 g/mol. Its IUPAC name is (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanoic acid.

Molecular Properties

Compound Name(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanoic acid
PubChem CID59211749
Molecular FormulaC22H44O5Si
Molecular Weight416.68 g/mol
Exact Mass416.30
IUPAC Name(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanoic acid
SMILESCC(C)CC(CC(=O)OC(C)(C)C)[C@H](C[C@@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O5Si/c1-15(2)12-17(14-19(23)26-21(4,5)6)18(13-16(3)20(24)25)27-28(10,11)22(7,8)9/h15-18H,12-14H2,1-11H3,(H,24,25)/t16-,17?,18+/m1/s1
InChIKeyJJEAEVXIJFBOCF-BLAYRMRBSA-N
XLogP5.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.68
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-yl]propanoic acid
CID 11688270
ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate
CID 154722516
Butanedioic acid, 2-octadecyl-, 4-(1-methylethyl) ester
CID 21156087
(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid
CID 15605725
methyl (3S)-5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylpentanoate
CID 101383536
methyl (3R)-5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylpentanoate
CID 101383537
trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-oxacyclododecan-2-one
CID 102168650
ethyl (4R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-9-oxononanoate
CID 134839543
tert-butyl (6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradecanoate
CID 138970754
tert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate
CID 166448258
ethyl (1S,3S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclohexane-1-carboxylate
CID 21725789
Methyl 2,2-dimethyl-4-(2-hydroxyethyl)-8-(t-butyldimethylsiloxy)octanoate
CID 14986673

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanoic acid?
The IUPAC name of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanoic acid (CID 59211749) is (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanoic acid.
What is the SMILES notation for (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanoic acid?
The canonical SMILES for (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanoic acid is CC(C)CC(CC(=O)OC(C)(C)C)[C@H](C[C@@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanoic acid?
The InChIKey is JJEAEVXIJFBOCF-BLAYRMRBSA-N. The full InChI is InChI=1S/C22H44O5Si/c1-15(2)12-17(14-19(23)26-21(4,5)6)18(13-16(3)20(24)25)27-28(10,11)22(7,8)9/h15-18H,12-14H2,1-11H3,(H,24,25)/t16-,17?,18+/m1/s1.
What are the key properties of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanoic acid?
(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanoic acid has a molecular weight of 416.68 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanoic acid is sourced from PubChem (CID 59211749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).