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

C25H38O4Si — CID 10917002

IUPAC(E,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yn-3-one
SMILESC#CC(=O)[C@@H](C)[C@H](O)C[C@H](OCc1ccccc1)/C(C)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H38O4Si/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/h1,10-15,20,23-24,27H,16-18H2,2-8H3/b19-15+/t20-,23-,24+/m1/s1
InChIKeyJUGHGENOTIWRFY-KEAGLABLSA-N
MW430.66 g/mol
LogP5.13
Rot. Bonds11

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

(E,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yn-3-one (PubChem CID 10917002) has the molecular formula C25H38O4Si and a molecular weight of 430.66 g/mol. Its IUPAC name is (E,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yn-3-one.

Molecular Properties

Compound Name(E,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yn-3-one
PubChem CID10917002
Molecular FormulaC25H38O4Si
Molecular Weight430.66 g/mol
Exact Mass430.25
IUPAC Name(E,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yn-3-one
SMILESC#CC(=O)[C@@H](C)[C@H](O)C[C@H](OCc1ccccc1)/C(C)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H38O4Si/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/h1,10-15,20,23-24,27H,16-18H2,2-8H3/b19-15+/t20-,23-,24+/m1/s1
InChIKeyJUGHGENOTIWRFY-KEAGLABLSA-N
XLogP5.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 55.13
H-Bond Donors ≤ 51
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': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yn-3-one?
The IUPAC name of (E,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yn-3-one (CID 10917002) is (E,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yn-3-one.
What is the SMILES notation for (E,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yn-3-one?
The canonical SMILES for (E,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yn-3-one is C#CC(=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,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yn-3-one?
The InChIKey is JUGHGENOTIWRFY-KEAGLABLSA-N. The full InChI is InChI=1S/C25H38O4Si/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/h1,10-15,20,23-24,27H,16-18H2,2-8H3/b19-15+/t20-,23-,24+/m1/s1.
What are the key properties of (E,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yn-3-one?
(E,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yn-3-one has a molecular weight of 430.66 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yn-3-one is sourced from PubChem (CID 10917002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).