tert-butyl (E,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate

C24H44O6Si — CID 101390959

IUPACtert-butyl (E,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate
SMILESCC(=O)OC/C=C(\C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H44O6Si/c1-17(14-15-28-19(3)25)12-13-21(30-31(10,11)24(7,8)9)18(2)20(26)16-22(27)29-23(4,5)6/h14,18,21H,12-13,15-16H2,1-11H3/b17-14+/t18-,21-/m0/s1
InChIKeyPBOTXPFSBLEXCV-JDHOSOCTSA-N
MW456.70 g/mol
LogP5.60
Rot. Bonds11

About tert-butyl (E,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate

tert-butyl (E,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate (PubChem CID 101390959) has the molecular formula C24H44O6Si and a molecular weight of 456.70 g/mol. Its IUPAC name is tert-butyl (E,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate.

Molecular Properties

Compound Nametert-butyl (E,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate
PubChem CID101390959
Molecular FormulaC24H44O6Si
Molecular Weight456.70 g/mol
Exact Mass456.29
IUPAC Nametert-butyl (E,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate
SMILESCC(=O)OC/C=C(\C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H44O6Si/c1-17(14-15-28-19(3)25)12-13-21(30-31(10,11)24(7,8)9)18(2)20(26)16-22(27)29-23(4,5)6/h14,18,21H,12-13,15-16H2,1-11H3/b17-14+/t18-,21-/m0/s1
InChIKeyPBOTXPFSBLEXCV-JDHOSOCTSA-N
XLogP5.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.70
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate
CID 10319408
ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate
CID 11228277
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3E)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11366154
tert-butyl (1R,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11372492
prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 11468249
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
CID 11495287
tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11718207
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(2S)-4-oxopentan-2-yl]-1-oxacyclododec-9-en-2-one
CID 12000578
[(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 14759342
(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-ene-2-carbaldehyde
CID 16056261

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate?
The IUPAC name of tert-butyl (E,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate (CID 101390959) is tert-butyl (E,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate.
What is the SMILES notation for tert-butyl (E,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate?
The canonical SMILES for tert-butyl (E,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate is CC(=O)OC/C=C(\C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate?
The InChIKey is PBOTXPFSBLEXCV-JDHOSOCTSA-N. The full InChI is InChI=1S/C24H44O6Si/c1-17(14-15-28-19(3)25)12-13-21(30-31(10,11)24(7,8)9)18(2)20(26)16-22(27)29-23(4,5)6/h14,18,21H,12-13,15-16H2,1-11H3/b17-14+/t18-,21-/m0/s1.
What are the key properties of tert-butyl (E,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate?
tert-butyl (E,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate has a molecular weight of 456.70 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate is sourced from PubChem (CID 101390959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).