(E,3S)-10-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-hydroxy-3-methyldec-6-en-5-one

C26H54O4Si2 — CID 71530895

IUPAC(E,3S)-10-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-hydroxy-3-methyldec-6-en-5-one
SMILESC[C@@H](CCO)CC(=O)/C(=C/CCCO[Si](C)(C)C(C)(C)C)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H54O4Si2/c1-22(17-18-27)21-24(28)23(16-14-20-30-32(10,11)26(5,6)7)15-12-13-19-29-31(8,9)25(2,3)4/h15,22,27H,12-14,16-21H2,1-11H3/b23-15+/t22-/m0/s1
InChIKeyWJPVRHMITCTAAB-GQBVICOWSA-N
MW486.89 g/mol
LogP7.49
Rot. Bonds15

About (E,3S)-10-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-hydroxy-3-methyldec-6-en-5-one

(E,3S)-10-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-hydroxy-3-methyldec-6-en-5-one (PubChem CID 71530895) has the molecular formula C26H54O4Si2 and a molecular weight of 486.89 g/mol. Its IUPAC name is (E,3S)-10-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-hydroxy-3-methyldec-6-en-5-one.

Molecular Properties

Compound Name(E,3S)-10-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-hydroxy-3-methyldec-6-en-5-one
PubChem CID71530895
Molecular FormulaC26H54O4Si2
Molecular Weight486.89 g/mol
Exact Mass486.36
IUPAC Name(E,3S)-10-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-hydroxy-3-methyldec-6-en-5-one
SMILESC[C@@H](CCO)CC(=O)/C(=C/CCCO[Si](C)(C)C(C)(C)C)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H54O4Si2/c1-22(17-18-27)21-24(28)23(16-14-20-30-32(10,11)26(5,6)7)15-12-13-19-29-31(8,9)25(2,3)4/h15,22,27H,12-14,16-21H2,1-11H3/b23-15+/t22-/m0/s1
InChIKeyWJPVRHMITCTAAB-GQBVICOWSA-N
XLogP7.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.89
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-10-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-hydroxy-3-methyldec-6-en-5-one?
The IUPAC name of (E,3S)-10-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-hydroxy-3-methyldec-6-en-5-one (CID 71530895) is (E,3S)-10-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-hydroxy-3-methyldec-6-en-5-one.
What is the SMILES notation for (E,3S)-10-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-hydroxy-3-methyldec-6-en-5-one?
The canonical SMILES for (E,3S)-10-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-hydroxy-3-methyldec-6-en-5-one is C[C@@H](CCO)CC(=O)/C(=C/CCCO[Si](C)(C)C(C)(C)C)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3S)-10-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-hydroxy-3-methyldec-6-en-5-one?
The InChIKey is WJPVRHMITCTAAB-GQBVICOWSA-N. The full InChI is InChI=1S/C26H54O4Si2/c1-22(17-18-27)21-24(28)23(16-14-20-30-32(10,11)26(5,6)7)15-12-13-19-29-31(8,9)25(2,3)4/h15,22,27H,12-14,16-21H2,1-11H3/b23-15+/t22-/m0/s1.
What are the key properties of (E,3S)-10-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-hydroxy-3-methyldec-6-en-5-one?
(E,3S)-10-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-hydroxy-3-methyldec-6-en-5-one has a molecular weight of 486.89 g/mol, XLogP of 7.49, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-10-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-hydroxy-3-methyldec-6-en-5-one is sourced from PubChem (CID 71530895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).