methyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(triphenyl-λ5-phosphanylidene)heptanoate

C33H45O3PSi — CID 11049907

IUPACmethyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(triphenyl-λ5-phosphanylidene)heptanoate
SMILESCOC(=O)C(CCC[C@H](C)CO[Si](C)(C)C(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H45O3PSi/c1-27(26-36-38(6,7)33(2,3)4)18-17-25-31(32(34)35-5)37(28-19-11-8-12-20-28,29-21-13-9-14-22-29)30-23-15-10-16-24-30/h8-16,19-24,27H,17-18,25-26H2,1-7H3/t27-/m0/s1
InChIKeyUYKNJJNTDPBCHE-MHZLTWQESA-N
MW548.78 g/mol
LogP7.15
Rot. Bonds11

About methyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(triphenyl-λ5-phosphanylidene)heptanoate

methyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(triphenyl-λ5-phosphanylidene)heptanoate (PubChem CID 11049907) has the molecular formula C33H45O3PSi and a molecular weight of 548.78 g/mol. Its IUPAC name is methyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(triphenyl-λ5-phosphanylidene)heptanoate.

Molecular Properties

Compound Namemethyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(triphenyl-λ5-phosphanylidene)heptanoate
PubChem CID11049907
Molecular FormulaC33H45O3PSi
Molecular Weight548.78 g/mol
Exact Mass548.29
IUPAC Namemethyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(triphenyl-λ5-phosphanylidene)heptanoate
SMILESCOC(=O)C(CCC[C@H](C)CO[Si](C)(C)C(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H45O3PSi/c1-27(26-36-38(6,7)33(2,3)4)18-17-25-31(32(34)35-5)37(28-19-11-8-12-20-28,29-21-13-9-14-22-29)30-23-15-10-16-24-30/h8-16,19-24,27H,17-18,25-26H2,1-7H3/t27-/m0/s1
InChIKeyUYKNJJNTDPBCHE-MHZLTWQESA-N
XLogP7.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.78
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(triphenyl-λ5-phosphanylidene)heptanoate?
The IUPAC name of methyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(triphenyl-λ5-phosphanylidene)heptanoate (CID 11049907) is methyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(triphenyl-λ5-phosphanylidene)heptanoate.
What is the SMILES notation for methyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(triphenyl-λ5-phosphanylidene)heptanoate?
The canonical SMILES for methyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(triphenyl-λ5-phosphanylidene)heptanoate is COC(=O)C(CCC[C@H](C)CO[Si](C)(C)C(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(triphenyl-λ5-phosphanylidene)heptanoate?
The InChIKey is UYKNJJNTDPBCHE-MHZLTWQESA-N. The full InChI is InChI=1S/C33H45O3PSi/c1-27(26-36-38(6,7)33(2,3)4)18-17-25-31(32(34)35-5)37(28-19-11-8-12-20-28,29-21-13-9-14-22-29)30-23-15-10-16-24-30/h8-16,19-24,27H,17-18,25-26H2,1-7H3/t27-/m0/s1.
What are the key properties of methyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(triphenyl-λ5-phosphanylidene)heptanoate?
methyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(triphenyl-λ5-phosphanylidene)heptanoate has a molecular weight of 548.78 g/mol, XLogP of 7.15, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(triphenyl-λ5-phosphanylidene)heptanoate is sourced from PubChem (CID 11049907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).