[(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate

C26H52O5Si — CID 10814327

IUPAC[(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate
SMILESCC/C=C/[C@H](C)[C@H](O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCOC(=O)C(C)(C)C)OC
InChIInChI=1S/C26H52O5Si/c1-13-14-15-19(2)21(27)18-23(31-32(11,12)26(7,8)9)20(3)22(29-10)16-17-30-24(28)25(4,5)6/h14-15,19-23,27H,13,16-18H2,1-12H3/b15-14+/t19-,20-,21+,22+,23+/m0/s1
InChIKeyATZNGZMOZZNGMO-LJNAMVABSA-N
MW472.78 g/mol
LogP6.36
Rot. Bonds13

About [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate

[(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate (PubChem CID 10814327) has the molecular formula C26H52O5Si and a molecular weight of 472.78 g/mol. Its IUPAC name is [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate
PubChem CID10814327
Molecular FormulaC26H52O5Si
Molecular Weight472.78 g/mol
Exact Mass472.36
IUPAC Name[(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate
SMILESCC/C=C/[C@H](C)[C@H](O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCOC(=O)C(C)(C)C)OC
InChIInChI=1S/C26H52O5Si/c1-13-14-15-19(2)21(27)18-23(31-32(11,12)26(7,8)9)20(3)22(29-10)16-17-30-24(28)25(4,5)6/h14-15,19-23,27H,13,16-18H2,1-12H3/b15-14+/t19-,20-,21+,22+,23+/m0/s1
InChIKeyATZNGZMOZZNGMO-LJNAMVABSA-N
XLogP6.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.78
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate (CID 10814327) is [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate is CC/C=C/[C@H](C)[C@H](O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCOC(=O)C(C)(C)C)OC.
What is the InChIKey of [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate?
The InChIKey is ATZNGZMOZZNGMO-LJNAMVABSA-N. The full InChI is InChI=1S/C26H52O5Si/c1-13-14-15-19(2)21(27)18-23(31-32(11,12)26(7,8)9)20(3)22(29-10)16-17-30-24(28)25(4,5)6/h14-15,19-23,27H,13,16-18H2,1-12H3/b15-14+/t19-,20-,21+,22+,23+/m0/s1.
What are the key properties of [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate?
[(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate has a molecular weight of 472.78 g/mol, XLogP of 6.36, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10814327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).