methane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate

C31H66O11Si — CID 158941536

IUPACmethane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate
SMILESC.C.C.C.C=CC[C@@H](O)CC(=O)OC.COC(=O)C[C@@H](CC(C)=O)O[Si](C)(C)C(C)(C)C.COC(=O)C[C@H](O)CC(C)=O
InChIInChI=1S/C13H26O4Si.C7H12O4.C7H12O3.4CH4/c1-10(14)8-11(9-12(15)16-5)17-18(6,7)13(2,3)4;1-5(8)3-6(9)4-7(10)11-2;1-3-4-6(8)5-7(9)10-2;;;;/h11H,8-9H2,1-7H3;6,9H,3-4H2,1-2H3;3,6,8H,1,4-5H2,2H3;4*1H4/t11-;2*6-;;;;/m111..../s1
InChIKeyJKHRHEISCNAQEM-PRIGDAGGSA-N
MW642.94 g/mol
LogP5.84
Rot. Bonds14

About methane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate

methane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate (PubChem CID 158941536) has the molecular formula C31H66O11Si and a molecular weight of 642.94 g/mol. Its IUPAC name is methane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate.

Molecular Properties

Compound Namemethane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate
PubChem CID158941536
Molecular FormulaC31H66O11Si
Molecular Weight642.94 g/mol
Exact Mass642.44
IUPAC Namemethane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate
SMILESC.C.C.C.C=CC[C@@H](O)CC(=O)OC.COC(=O)C[C@@H](CC(C)=O)O[Si](C)(C)C(C)(C)C.COC(=O)C[C@H](O)CC(C)=O
InChIInChI=1S/C13H26O4Si.C7H12O4.C7H12O3.4CH4/c1-10(14)8-11(9-12(15)16-5)17-18(6,7)13(2,3)4;1-5(8)3-6(9)4-7(10)11-2;1-3-4-6(8)5-7(9)10-2;;;;/h11H,8-9H2,1-7H3;6,9H,3-4H2,1-2H3;3,6,8H,1,4-5H2,2H3;4*1H4/t11-;2*6-;;;;/m111..../s1
InChIKeyJKHRHEISCNAQEM-PRIGDAGGSA-N
XLogP5.84
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.94
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate with MolForge

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Related Compounds

deuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate
CID 161088796
4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione
CID 123783100
methyl (3R,5S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-8-methylundeca-8,10-dienoate
CID 71814812
methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-5-enoate
CID 10424227
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate
CID 89272980
3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoic acid
CID 14110577
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate
CID 90371671
methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate
CID 10267051
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecanoate
CID 58160475
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 15202310
(2S)-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-ol
CID 11148647
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 102115680

Frequently Asked Questions

What is the IUPAC name of methane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate?
The IUPAC name of methane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate (CID 158941536) is methane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate.
What is the SMILES notation for methane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate?
The canonical SMILES for methane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate is C.C.C.C.C=CC[C@@H](O)CC(=O)OC.COC(=O)C[C@@H](CC(C)=O)O[Si](C)(C)C(C)(C)C.COC(=O)C[C@H](O)CC(C)=O.
What is the InChIKey of methane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate?
The InChIKey is JKHRHEISCNAQEM-PRIGDAGGSA-N. The full InChI is InChI=1S/C13H26O4Si.C7H12O4.C7H12O3.4CH4/c1-10(14)8-11(9-12(15)16-5)17-18(6,7)13(2,3)4;1-5(8)3-6(9)4-7(10)11-2;1-3-4-6(8)5-7(9)10-2;;;;/h11H,8-9H2,1-7H3;6,9H,3-4H2,1-2H3;3,6,8H,1,4-5H2,2H3;4*1H4/t11-;2*6-;;;;/m111..../s1.
What are the key properties of methane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate?
methane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate has a molecular weight of 642.94 g/mol, XLogP of 5.84, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate is sourced from PubChem (CID 158941536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).