(E,3R,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yne-3,5-diol

C25H40O4Si — CID 11144542

IUPAC(E,3R,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yne-3,5-diol
SMILESC#C[C@H](O)[C@@H](C)[C@H](O)C[C@H](OCc1ccccc1)/C(C)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40O4Si/c1-9-22(26)20(3)23(27)17-24(28-18-21-13-11-10-12-14-21)19(2)15-16-29-30(7,8)25(4,5)6/h1,10-15,20,22-24,26-27H,16-18H2,2-8H3/b19-15+/t20-,22+,23-,24+/m1/s1
InChIKeyAOMPTFMPVVZTFJ-ISJMCHJBSA-N
MW432.68 g/mol
LogP4.92
Rot. Bonds11

About (E,3R,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yne-3,5-diol

(E,3R,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yne-3,5-diol (PubChem CID 11144542) has the molecular formula C25H40O4Si and a molecular weight of 432.68 g/mol. Its IUPAC name is (E,3R,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yne-3,5-diol.

Molecular Properties

Compound Name(E,3R,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yne-3,5-diol
PubChem CID11144542
Molecular FormulaC25H40O4Si
Molecular Weight432.68 g/mol
Exact Mass432.27
IUPAC Name(E,3R,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yne-3,5-diol
SMILESC#C[C@H](O)[C@@H](C)[C@H](O)C[C@H](OCc1ccccc1)/C(C)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40O4Si/c1-9-22(26)20(3)23(27)17-24(28-18-21-13-11-10-12-14-21)19(2)15-16-29-30(7,8)25(4,5)6/h1,10-15,20,22-24,26-27H,16-18H2,2-8H3/b19-15+/t20-,22+,23-,24+/m1/s1
InChIKeyAOMPTFMPVVZTFJ-ISJMCHJBSA-N
XLogP4.92
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.68
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3R,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yne-3,5-diol?
The IUPAC name of (E,3R,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yne-3,5-diol (CID 11144542) is (E,3R,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yne-3,5-diol.
What is the SMILES notation for (E,3R,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yne-3,5-diol?
The canonical SMILES for (E,3R,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yne-3,5-diol is C#C[C@H](O)[C@@H](C)[C@H](O)C[C@H](OCc1ccccc1)/C(C)=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3R,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yne-3,5-diol?
The InChIKey is AOMPTFMPVVZTFJ-ISJMCHJBSA-N. The full InChI is InChI=1S/C25H40O4Si/c1-9-22(26)20(3)23(27)17-24(28-18-21-13-11-10-12-14-21)19(2)15-16-29-30(7,8)25(4,5)6/h1,10-15,20,22-24,26-27H,16-18H2,2-8H3/b19-15+/t20-,22+,23-,24+/m1/s1.
What are the key properties of (E,3R,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yne-3,5-diol?
(E,3R,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yne-3,5-diol has a molecular weight of 432.68 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yne-3,5-diol is sourced from PubChem (CID 11144542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).