[(2S)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-2-hydroxyethyl] 2,2-dimethylpropanoate

C31H62O6Si2 — CID 11387718

IUPAC[(2S)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-2-hydroxyethyl] 2,2-dimethylpropanoate
SMILESCCCCC[C@H](/C=C/[C@@H](OCOCC[Si](C)(C)C)[C@@H]1C[C@H]1[C@H](O)COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62O6Si2/c1-13-14-15-16-24(37-39(11,12)31(5,6)7)17-18-28(36-23-34-19-20-38(8,9)10)26-21-25(26)27(32)22-35-29(33)30(2,3)4/h17-18,24-28,32H,13-16,19-23H2,1-12H3/b18-17+/t24-,25-,26-,27-,28-/m1/s1
InChIKeyCLWQTUBHOZKVPX-AAQIFKTOSA-N
MW587.00 g/mol
LogP7.80
Rot. Bonds18

About [(2S)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-2-hydroxyethyl] 2,2-dimethylpropanoate

[(2S)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-2-hydroxyethyl] 2,2-dimethylpropanoate (PubChem CID 11387718) has the molecular formula C31H62O6Si2 and a molecular weight of 587.00 g/mol. Its IUPAC name is [(2S)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-2-hydroxyethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-2-hydroxyethyl] 2,2-dimethylpropanoate
PubChem CID11387718
Molecular FormulaC31H62O6Si2
Molecular Weight587.00 g/mol
Exact Mass586.41
IUPAC Name[(2S)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-2-hydroxyethyl] 2,2-dimethylpropanoate
SMILESCCCCC[C@H](/C=C/[C@@H](OCOCC[Si](C)(C)C)[C@@H]1C[C@H]1[C@H](O)COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62O6Si2/c1-13-14-15-16-24(37-39(11,12)31(5,6)7)17-18-28(36-23-34-19-20-38(8,9)10)26-21-25(26)27(32)22-35-29(33)30(2,3)4/h17-18,24-28,32H,13-16,19-23H2,1-12H3/b18-17+/t24-,25-,26-,27-,28-/m1/s1
InChIKeyCLWQTUBHOZKVPX-AAQIFKTOSA-N
XLogP7.80
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.00
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-2-hydroxyethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-2-hydroxyethyl] 2,2-dimethylpropanoate (CID 11387718) is [(2S)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-2-hydroxyethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-2-hydroxyethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-2-hydroxyethyl] 2,2-dimethylpropanoate is CCCCC[C@H](/C=C/[C@@H](OCOCC[Si](C)(C)C)[C@@H]1C[C@H]1[C@H](O)COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-2-hydroxyethyl] 2,2-dimethylpropanoate?
The InChIKey is CLWQTUBHOZKVPX-AAQIFKTOSA-N. The full InChI is InChI=1S/C31H62O6Si2/c1-13-14-15-16-24(37-39(11,12)31(5,6)7)17-18-28(36-23-34-19-20-38(8,9)10)26-21-25(26)27(32)22-35-29(33)30(2,3)4/h17-18,24-28,32H,13-16,19-23H2,1-12H3/b18-17+/t24-,25-,26-,27-,28-/m1/s1.
What are the key properties of [(2S)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-2-hydroxyethyl] 2,2-dimethylpropanoate?
[(2S)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-2-hydroxyethyl] 2,2-dimethylpropanoate has a molecular weight of 587.00 g/mol, XLogP of 7.80, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-2-hydroxyethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11387718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).