methyl (5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6,6-dimethyl-3-oxoheptanoate

C26H36O5Si — CID 71658497

IUPACmethyl (5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6,6-dimethyl-3-oxoheptanoate
SMILESCOC(=O)CC(=O)C[C@H](O)C(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H36O5Si/c1-25(2,3)32(21-13-9-7-10-14-21,22-15-11-8-12-16-22)31-19-26(4,5)23(28)17-20(27)18-24(29)30-6/h7-16,23,28H,17-19H2,1-6H3/t23-/m0/s1
InChIKeyKUNRLJDVUHQQJY-QHCPKHFHSA-N
MW456.66 g/mol
LogP3.47
Rot. Bonds10

About methyl (5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6,6-dimethyl-3-oxoheptanoate

methyl (5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6,6-dimethyl-3-oxoheptanoate (PubChem CID 71658497) has the molecular formula C26H36O5Si and a molecular weight of 456.66 g/mol. Its IUPAC name is methyl (5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6,6-dimethyl-3-oxoheptanoate.

Molecular Properties

Compound Namemethyl (5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6,6-dimethyl-3-oxoheptanoate
PubChem CID71658497
Molecular FormulaC26H36O5Si
Molecular Weight456.66 g/mol
Exact Mass456.23
IUPAC Namemethyl (5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6,6-dimethyl-3-oxoheptanoate
SMILESCOC(=O)CC(=O)C[C@H](O)C(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H36O5Si/c1-25(2,3)32(21-13-9-7-10-14-21,22-15-11-8-12-16-22)31-19-26(4,5)23(28)17-20(27)18-24(29)30-6/h7-16,23,28H,17-19H2,1-6H3/t23-/m0/s1
InChIKeyKUNRLJDVUHQQJY-QHCPKHFHSA-N
XLogP3.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one
CID 14569029
tert-butyl (5S)-6-tert-butyldiphenylsilyloxy-5-hydroxy-3-oxohexanoate
CID 11984446
(3R)-4-[(2S,6R)-6-[(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
CID 89570696
5-[3-[Tert-butyl(diphenyl)silyl]oxyhepta-5,6-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10885503
ethyl (2R,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 11122835
[(3R,5S,7S)-11-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-1-tert-butylsulfanyl-5-hydroxy-8,8-dimethyl-9-methylidene-1-oxoundecan-7-yl] acetate
CID 12003199
6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 46844802
(3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
CID 53392550
(R)-4-((2R,4S,6S)-4-((tert-Butyldimethylsilyl)oxy)-5,5-dimethyl-6-((S)-2-((triethylsilyl)oxy)-4-((trimethylsilyl)methyl)pent-4-en-1-yl)tetrahydro-2H-pyran-2-yl)-3-((tert-butyldiphenylsilyl)oxy)butanoic acid
CID 57327136
(R)-4-((2S,4S,6S)-4-Acetoxy-6-methoxy-5,5-dimethyl-6-((S)-2-((triethylsilyl)oxy)-4-((trimethylsilyl)methyl)pent-4-en-1-yl)tetrahydro-2H-pyran-2-yl)-3-((tert-butyldiphenylsilyl)oxy)butanoic acid
CID 57327158
(R)-3-((tert-Butyldiphenylsilyl)oxy)-4-((2S,6S)-5,5-dimethyl-6-((S)-2-((triethylsilyl)oxy)-4-((trimethylsilyl)methyl)pent-4-en-1-yl)tetrahydro-2H-pyran-2-yl)butanoic acid
CID 57327161
2-((2R,4S,6S)-4-((tert-Butyldimethylsilyl)oxy-6-(2-((tert-butyldiphenylsilyl)oxy)ethyl)tetrahydro-2H-pyran-2-yl)acetic acid
CID 71489704

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6,6-dimethyl-3-oxoheptanoate?
The IUPAC name of methyl (5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6,6-dimethyl-3-oxoheptanoate (CID 71658497) is methyl (5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6,6-dimethyl-3-oxoheptanoate.
What is the SMILES notation for methyl (5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6,6-dimethyl-3-oxoheptanoate?
The canonical SMILES for methyl (5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6,6-dimethyl-3-oxoheptanoate is COC(=O)CC(=O)C[C@H](O)C(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6,6-dimethyl-3-oxoheptanoate?
The InChIKey is KUNRLJDVUHQQJY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H36O5Si/c1-25(2,3)32(21-13-9-7-10-14-21,22-15-11-8-12-16-22)31-19-26(4,5)23(28)17-20(27)18-24(29)30-6/h7-16,23,28H,17-19H2,1-6H3/t23-/m0/s1.
What are the key properties of methyl (5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6,6-dimethyl-3-oxoheptanoate?
methyl (5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6,6-dimethyl-3-oxoheptanoate has a molecular weight of 456.66 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6,6-dimethyl-3-oxoheptanoate is sourced from PubChem (CID 71658497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).