methyl (E,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate

C26H36O4Si — CID 14947797

IUPACmethyl (E,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate
SMILESCOC(=O)/C=C/[C@@H](C)[C@@H](O)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H36O4Si/c1-20(17-18-24(27)29-6)25(28)21(2)19-30-31(26(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-18,20-21,25,28H,19H2,1-6H3/b18-17+/t20-,21-,25-/m1/s1
InChIKeyPPIKBKZQJNDIOK-QDAYXOQVSA-N
MW440.66 g/mol
LogP3.93
Rot. Bonds9

About methyl (E,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate

methyl (E,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate (PubChem CID 14947797) has the molecular formula C26H36O4Si and a molecular weight of 440.66 g/mol. Its IUPAC name is methyl (E,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate
PubChem CID14947797
Molecular FormulaC26H36O4Si
Molecular Weight440.66 g/mol
Exact Mass440.24
IUPAC Namemethyl (E,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate
SMILESCOC(=O)/C=C/[C@@H](C)[C@@H](O)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H36O4Si/c1-20(17-18-24(27)29-6)25(28)21(2)19-30-31(26(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-18,20-21,25,28H,19H2,1-6H3/b18-17+/t20-,21-,25-/m1/s1
InChIKeyPPIKBKZQJNDIOK-QDAYXOQVSA-N
XLogP3.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.66
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate?
The IUPAC name of methyl (E,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate (CID 14947797) is methyl (E,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate.
What is the SMILES notation for methyl (E,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate?
The canonical SMILES for methyl (E,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate is COC(=O)/C=C/[C@@H](C)[C@@H](O)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (E,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate?
The InChIKey is PPIKBKZQJNDIOK-QDAYXOQVSA-N. The full InChI is InChI=1S/C26H36O4Si/c1-20(17-18-24(27)29-6)25(28)21(2)19-30-31(26(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-18,20-21,25,28H,19H2,1-6H3/b18-17+/t20-,21-,25-/m1/s1.
What are the key properties of methyl (E,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate?
methyl (E,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate has a molecular weight of 440.66 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate is sourced from PubChem (CID 14947797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).