methyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate

C23H38O4Si — CID 71733874

IUPACmethyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
SMILESCC[Si](CC)(CC)O[C@H]([C@@H](C)/C=C/C(=O)OC)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C23H38O4Si/c1-7-28(8-2,9-3)27-23(19(4)15-16-22(24)25-6)20(5)17-26-18-21-13-11-10-12-14-21/h10-16,19-20,23H,7-9,17-18H2,1-6H3/b16-15+/t19-,20-,23+/m0/s1
InChIKeyVJMAUVFPRDVPAB-OGNCLAOASA-N
MW406.64 g/mol
LogP5.59
Rot. Bonds13

About methyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate

methyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate (PubChem CID 71733874) has the molecular formula C23H38O4Si and a molecular weight of 406.64 g/mol. Its IUPAC name is methyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
PubChem CID71733874
Molecular FormulaC23H38O4Si
Molecular Weight406.64 g/mol
Exact Mass406.25
IUPAC Namemethyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
SMILESCC[Si](CC)(CC)O[C@H]([C@@H](C)/C=C/C(=O)OC)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C23H38O4Si/c1-7-28(8-2,9-3)27-23(19(4)15-16-22(24)25-6)20(5)17-26-18-21-13-11-10-12-14-21/h10-16,19-20,23H,7-9,17-18H2,1-6H3/b16-15+/t19-,20-,23+/m0/s1
InChIKeyVJMAUVFPRDVPAB-OGNCLAOASA-N
XLogP5.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
CID 71733589
(E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol
CID 15396349
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
(2S,3R,4S)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3-triethylsilyloxypentanal
CID 11176467
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate
CID 11104166
methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate
CID 11417789
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
tert-butyl-[(E,2S,3R,4S)-2,4-dimethyl-1-phenylmethoxy-7-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane
CID 102121767
ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate
CID 11132255
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate?
The IUPAC name of methyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate (CID 71733874) is methyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate.
What is the SMILES notation for methyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate?
The canonical SMILES for methyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate is CC[Si](CC)(CC)O[C@H]([C@@H](C)/C=C/C(=O)OC)[C@@H](C)COCc1ccccc1.
What is the InChIKey of methyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate?
The InChIKey is VJMAUVFPRDVPAB-OGNCLAOASA-N. The full InChI is InChI=1S/C23H38O4Si/c1-7-28(8-2,9-3)27-23(19(4)15-16-22(24)25-6)20(5)17-26-18-21-13-11-10-12-14-21/h10-16,19-20,23H,7-9,17-18H2,1-6H3/b16-15+/t19-,20-,23+/m0/s1.
What are the key properties of methyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate?
methyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate has a molecular weight of 406.64 g/mol, XLogP of 5.59, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate is sourced from PubChem (CID 71733874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).