[(2R,3S)-3,7-dimethyloct-6-en-2-yl] (E,4R)-8-diethoxyphosphoryl-4-methyl-7-oxo-4-triethylsilyloxynon-2-enoate

C30H57O7PSi — CID 25213816

IUPAC[(2R,3S)-3,7-dimethyloct-6-en-2-yl] (E,4R)-8-diethoxyphosphoryl-4-methyl-7-oxo-4-triethylsilyloxynon-2-enoate
SMILESCCOP(=O)(OCC)C(C)C(=O)CC[C@](C)(/C=C/C(=O)O[C@H](C)[C@@H](C)CCC=C(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C30H57O7PSi/c1-12-34-38(33,35-13-2)27(10)28(31)20-22-30(11,37-39(14-3,15-4)16-5)23-21-29(32)36-26(9)25(8)19-17-18-24(6)7/h18,21,23,25-27H,12-17,19-20,22H2,1-11H3/b23-21+/t25-,26+,27?,30+/m0/s1
InChIKeyGYDWUZWRYNROCP-HZCDUUKISA-N
MW588.84 g/mol
LogP8.64
Rot. Bonds21

About [(2R,3S)-3,7-dimethyloct-6-en-2-yl] (E,4R)-8-diethoxyphosphoryl-4-methyl-7-oxo-4-triethylsilyloxynon-2-enoate

[(2R,3S)-3,7-dimethyloct-6-en-2-yl] (E,4R)-8-diethoxyphosphoryl-4-methyl-7-oxo-4-triethylsilyloxynon-2-enoate (PubChem CID 25213816) has the molecular formula C30H57O7PSi and a molecular weight of 588.84 g/mol. Its IUPAC name is [(2R,3S)-3,7-dimethyloct-6-en-2-yl] (E,4R)-8-diethoxyphosphoryl-4-methyl-7-oxo-4-triethylsilyloxynon-2-enoate.

Molecular Properties

Compound Name[(2R,3S)-3,7-dimethyloct-6-en-2-yl] (E,4R)-8-diethoxyphosphoryl-4-methyl-7-oxo-4-triethylsilyloxynon-2-enoate
PubChem CID25213816
Molecular FormulaC30H57O7PSi
Molecular Weight588.84 g/mol
Exact Mass588.36
IUPAC Name[(2R,3S)-3,7-dimethyloct-6-en-2-yl] (E,4R)-8-diethoxyphosphoryl-4-methyl-7-oxo-4-triethylsilyloxynon-2-enoate
SMILESCCOP(=O)(OCC)C(C)C(=O)CC[C@](C)(/C=C/C(=O)O[C@H](C)[C@@H](C)CCC=C(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C30H57O7PSi/c1-12-34-38(33,35-13-2)27(10)28(31)20-22-30(11,37-39(14-3,15-4)16-5)23-21-29(32)36-26(9)25(8)19-17-18-24(6)7/h18,21,23,25-27H,12-17,19-20,22H2,1-11H3/b23-21+/t25-,26+,27?,30+/m0/s1
InChIKeyGYDWUZWRYNROCP-HZCDUUKISA-N
XLogP8.64
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.84
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3,7-dimethyloct-6-en-2-yl] (E,4R)-8-diethoxyphosphoryl-4-methyl-7-oxo-4-triethylsilyloxynon-2-enoate?
The IUPAC name of [(2R,3S)-3,7-dimethyloct-6-en-2-yl] (E,4R)-8-diethoxyphosphoryl-4-methyl-7-oxo-4-triethylsilyloxynon-2-enoate (CID 25213816) is [(2R,3S)-3,7-dimethyloct-6-en-2-yl] (E,4R)-8-diethoxyphosphoryl-4-methyl-7-oxo-4-triethylsilyloxynon-2-enoate.
What is the SMILES notation for [(2R,3S)-3,7-dimethyloct-6-en-2-yl] (E,4R)-8-diethoxyphosphoryl-4-methyl-7-oxo-4-triethylsilyloxynon-2-enoate?
The canonical SMILES for [(2R,3S)-3,7-dimethyloct-6-en-2-yl] (E,4R)-8-diethoxyphosphoryl-4-methyl-7-oxo-4-triethylsilyloxynon-2-enoate is CCOP(=O)(OCC)C(C)C(=O)CC[C@](C)(/C=C/C(=O)O[C@H](C)[C@@H](C)CCC=C(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of [(2R,3S)-3,7-dimethyloct-6-en-2-yl] (E,4R)-8-diethoxyphosphoryl-4-methyl-7-oxo-4-triethylsilyloxynon-2-enoate?
The InChIKey is GYDWUZWRYNROCP-HZCDUUKISA-N. The full InChI is InChI=1S/C30H57O7PSi/c1-12-34-38(33,35-13-2)27(10)28(31)20-22-30(11,37-39(14-3,15-4)16-5)23-21-29(32)36-26(9)25(8)19-17-18-24(6)7/h18,21,23,25-27H,12-17,19-20,22H2,1-11H3/b23-21+/t25-,26+,27?,30+/m0/s1.
What are the key properties of [(2R,3S)-3,7-dimethyloct-6-en-2-yl] (E,4R)-8-diethoxyphosphoryl-4-methyl-7-oxo-4-triethylsilyloxynon-2-enoate?
[(2R,3S)-3,7-dimethyloct-6-en-2-yl] (E,4R)-8-diethoxyphosphoryl-4-methyl-7-oxo-4-triethylsilyloxynon-2-enoate has a molecular weight of 588.84 g/mol, XLogP of 8.64, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3,7-dimethyloct-6-en-2-yl] (E,4R)-8-diethoxyphosphoryl-4-methyl-7-oxo-4-triethylsilyloxynon-2-enoate is sourced from PubChem (CID 25213816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).