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

C27H38O4Si — CID 24997824

IUPACphenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate
SMILESC=CC[C@@H](C[C@H](CC(=O)Oc1ccccc1)O[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C27H38O4Si/c1-7-14-24(29-21-22-15-10-8-11-16-22)19-25(31-32(5,6)27(2,3)4)20-26(28)30-23-17-12-9-13-18-23/h7-13,15-18,24-25H,1,14,19-21H2,2-6H3/t24-,25+/m0/s1
InChIKeyLTAUFXNLXIYCPN-LOSJGSFVSA-N
MW454.68 g/mol
LogP6.92
Rot. Bonds12

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

phenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate (PubChem CID 24997824) has the molecular formula C27H38O4Si and a molecular weight of 454.68 g/mol. Its IUPAC name is phenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate.

Molecular Properties

Compound Namephenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate
PubChem CID24997824
Molecular FormulaC27H38O4Si
Molecular Weight454.68 g/mol
Exact Mass454.25
IUPAC Namephenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate
SMILESC=CC[C@@H](C[C@H](CC(=O)Oc1ccccc1)O[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C27H38O4Si/c1-7-14-24(29-21-22-15-10-8-11-16-22)19-25(31-32(5,6)27(2,3)4)20-26(28)30-23-17-12-9-13-18-23/h7-13,15-18,24-25H,1,14,19-21H2,2-6H3/t24-,25+/m0/s1
InChIKeyLTAUFXNLXIYCPN-LOSJGSFVSA-N
XLogP6.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.68
LogP ≤ 56.92
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140
3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoic acid
CID 14110577
(3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxydecanedial
CID 101138351
(Z,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxydec-6-enoic acid
CID 25180974
tert-butyl-dimethyl-(6-phenylmethoxytridec-1-en-4-ylperoxy)silane
CID 102465931
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
tert-butyl-dimethyl-[(2S,3R)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333549
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
tert-butyl-dimethyl-[(2S,3S)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333550
[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxydecan-5-yl] (3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(Z,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxydec-6-enoyl]oxydecanoate
CID 25178064
tert-butyl-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyhept-6-enoxy]-dimethylsilane
CID 11113361
[(2S)-1-phenylpent-4-en-2-yl] (3E)-3-[tert-butyl(dimethyl)silyl]oxyhexa-3,5-dienoate
CID 101366605

Frequently Asked Questions

What is the IUPAC name of phenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate?
The IUPAC name of phenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate (CID 24997824) is phenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate.
What is the SMILES notation for phenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate?
The canonical SMILES for phenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate is C=CC[C@@H](C[C@H](CC(=O)Oc1ccccc1)O[Si](C)(C)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of phenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate?
The InChIKey is LTAUFXNLXIYCPN-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H38O4Si/c1-7-14-24(29-21-22-15-10-8-11-16-22)19-25(31-32(5,6)27(2,3)4)20-26(28)30-23-17-12-9-13-18-23/h7-13,15-18,24-25H,1,14,19-21H2,2-6H3/t24-,25+/m0/s1.
What are the key properties of phenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate?
phenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate has a molecular weight of 454.68 g/mol, XLogP of 6.92, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate is sourced from PubChem (CID 24997824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).