methyl (E,5R,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-5,7-dimethyloct-3-enoate

C27H38O4Si — CID 10928542

IUPACmethyl (E,5R,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-5,7-dimethyloct-3-enoate
SMILESCOC(=O)C/C=C/[C@@H](C)[C@H](O)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H38O4Si/c1-21(14-13-19-25(28)30-6)26(29)22(2)20-31-32(27(3,4)5,23-15-9-7-10-16-23)24-17-11-8-12-18-24/h7-18,21-22,26,29H,19-20H2,1-6H3/b14-13+/t21-,22+,26+/m1/s1
InChIKeyVOTRFNUSKYIEJV-ZSUJDQAISA-N
MW454.68 g/mol
LogP4.32
Rot. Bonds10

About methyl (E,5R,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-5,7-dimethyloct-3-enoate

methyl (E,5R,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-5,7-dimethyloct-3-enoate (PubChem CID 10928542) has the molecular formula C27H38O4Si and a molecular weight of 454.68 g/mol. Its IUPAC name is methyl (E,5R,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-5,7-dimethyloct-3-enoate.

Molecular Properties

Compound Namemethyl (E,5R,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-5,7-dimethyloct-3-enoate
PubChem CID10928542
Molecular FormulaC27H38O4Si
Molecular Weight454.68 g/mol
Exact Mass454.25
IUPAC Namemethyl (E,5R,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-5,7-dimethyloct-3-enoate
SMILESCOC(=O)C/C=C/[C@@H](C)[C@H](O)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H38O4Si/c1-21(14-13-19-25(28)30-6)26(29)22(2)20-31-32(27(3,4)5,23-15-9-7-10-16-23)24-17-11-8-12-18-24/h7-18,21-22,26,29H,19-20H2,1-6H3/b14-13+/t21-,22+,26+/m1/s1
InChIKeyVOTRFNUSKYIEJV-ZSUJDQAISA-N
XLogP4.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.68
LogP ≤ 54.32
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,5R,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-5,7-dimethyloct-3-enoate?
The IUPAC name of methyl (E,5R,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-5,7-dimethyloct-3-enoate (CID 10928542) is methyl (E,5R,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-5,7-dimethyloct-3-enoate.
What is the SMILES notation for methyl (E,5R,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-5,7-dimethyloct-3-enoate?
The canonical SMILES for methyl (E,5R,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-5,7-dimethyloct-3-enoate is COC(=O)C/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,5R,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-5,7-dimethyloct-3-enoate?
The InChIKey is VOTRFNUSKYIEJV-ZSUJDQAISA-N. The full InChI is InChI=1S/C27H38O4Si/c1-21(14-13-19-25(28)30-6)26(29)22(2)20-31-32(27(3,4)5,23-15-9-7-10-16-23)24-17-11-8-12-18-24/h7-18,21-22,26,29H,19-20H2,1-6H3/b14-13+/t21-,22+,26+/m1/s1.
What are the key properties of methyl (E,5R,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-5,7-dimethyloct-3-enoate?
methyl (E,5R,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-5,7-dimethyloct-3-enoate has a molecular weight of 454.68 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5R,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-5,7-dimethyloct-3-enoate is sourced from PubChem (CID 10928542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).