6-O-tert-butyl 1-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyhexanedioate

C17H34O5Si — CID 158011549

IUPAC6-O-tert-butyl 1-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyhexanedioate
SMILESCOC(=O)CC(CCC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O5Si/c1-16(2,3)21-14(18)11-10-13(12-15(19)20-7)22-23(8,9)17(4,5)6/h13H,10-12H2,1-9H3
InChIKeyVVKVNMNGXNEBOC-UHFFFAOYSA-N
MW346.54 g/mol
LogP4.06
Rot. Bonds7

About 6-O-tert-butyl 1-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyhexanedioate

6-O-tert-butyl 1-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyhexanedioate (PubChem CID 158011549) has the molecular formula C17H34O5Si and a molecular weight of 346.54 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyhexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyhexanedioate
PubChem CID158011549
Molecular FormulaC17H34O5Si
Molecular Weight346.54 g/mol
Exact Mass346.22
IUPAC Name6-O-tert-butyl 1-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyhexanedioate
SMILESCOC(=O)CC(CCC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O5Si/c1-16(2,3)21-14(18)11-10-13(12-15(19)20-7)22-23(8,9)17(4,5)6/h13H,10-12H2,1-9H3
InChIKeyVVKVNMNGXNEBOC-UHFFFAOYSA-N
XLogP4.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Hexanedioic acid, 3-trimethylsiloxy-, bis(trimethylsilyl) ester
CID 528649
Ethyl 6-triisopropylsiloxy-3-oxohexanoate
CID 13969802
methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxohexanoate
CID 138964688
(4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-one
CID 139247737
Hexanoic acid, [3-(1,1,2-trimethylpropyl)dimethylsilyloxy-2-(ethoxycarbonyl)]propyl ester
CID 604412
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxyhexanoate
CID 129404573
Ethyl 3-((tert-butyldimethylsilyl)oxy)hexanoate
CID 14264095
Tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate
CID 90353226
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate
CID 90353227
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohexanoate
CID 90371787
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate
CID 123756914
6-Oxohexyl 3-di(propan-2-yl)silyloxy-3-methylbutanoate
CID 123799576

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyhexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyhexanedioate (CID 158011549) is 6-O-tert-butyl 1-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyhexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyhexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyhexanedioate is COC(=O)CC(CCC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 1-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyhexanedioate?
The InChIKey is VVKVNMNGXNEBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O5Si/c1-16(2,3)21-14(18)11-10-13(12-15(19)20-7)22-23(8,9)17(4,5)6/h13H,10-12H2,1-9H3.
What are the key properties of 6-O-tert-butyl 1-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyhexanedioate?
6-O-tert-butyl 1-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyhexanedioate has a molecular weight of 346.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyhexanedioate is sourced from PubChem (CID 158011549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).