methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxyoct-7-enoate

C23H38O4Si — CID 11475273

IUPACmethyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxyoct-7-enoate
SMILESC=C[C@H](C)[C@H](C[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C23H38O4Si/c1-9-18(2)21(26-17-19-13-11-10-12-14-19)15-20(16-22(24)25-6)27-28(7,8)23(3,4)5/h9-14,18,20-21H,1,15-17H2,2-8H3/t18-,20-,21-/m0/s1
InChIKeyRRAISLIDWCKEAB-JBACZVJFSA-N
MW406.64 g/mol
LogP5.74
Rot. Bonds11

About methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxyoct-7-enoate

methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxyoct-7-enoate (PubChem CID 11475273) has the molecular formula C23H38O4Si and a molecular weight of 406.64 g/mol. Its IUPAC name is methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxyoct-7-enoate.

Molecular Properties

Compound Namemethyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxyoct-7-enoate
PubChem CID11475273
Molecular FormulaC23H38O4Si
Molecular Weight406.64 g/mol
Exact Mass406.25
IUPAC Namemethyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxyoct-7-enoate
SMILESC=C[C@H](C)[C@H](C[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C23H38O4Si/c1-9-18(2)21(26-17-19-13-11-10-12-14-19)15-20(16-22(24)25-6)27-28(7,8)23(3,4)5/h9-14,18,20-21H,1,15-17H2,2-8H3/t18-,20-,21-/m0/s1
InChIKeyRRAISLIDWCKEAB-JBACZVJFSA-N
XLogP5.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 55.74
H-Bond Donors ≤ 50
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 (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxyoct-7-enoate?
The IUPAC name of methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxyoct-7-enoate (CID 11475273) is methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxyoct-7-enoate.
What is the SMILES notation for methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxyoct-7-enoate?
The canonical SMILES for methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxyoct-7-enoate is C=C[C@H](C)[C@H](C[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxyoct-7-enoate?
The InChIKey is RRAISLIDWCKEAB-JBACZVJFSA-N. The full InChI is InChI=1S/C23H38O4Si/c1-9-18(2)21(26-17-19-13-11-10-12-14-19)15-20(16-22(24)25-6)27-28(7,8)23(3,4)5/h9-14,18,20-21H,1,15-17H2,2-8H3/t18-,20-,21-/m0/s1.
What are the key properties of methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxyoct-7-enoate?
methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxyoct-7-enoate has a molecular weight of 406.64 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxyoct-7-enoate is sourced from PubChem (CID 11475273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).