methyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate

C18H30O5Si — CID 11142780

IUPACmethyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate
SMILESCOC(=O)CC[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2
InChIInChI=1S/C18H30O5Si/c1-16(2,3)24(5,6)22-13-18-10-9-17(23-18,11-14(19)12-18)8-7-15(20)21-4/h9-10H,7-8,11-13H2,1-6H3/t17-,18+/m1/s1
InChIKeyKQPHPLIROLLNLU-MSOLQXFVSA-N
MW354.52 g/mol
LogP3.39
Rot. Bonds6

About methyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate

methyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate (PubChem CID 11142780) has the molecular formula C18H30O5Si and a molecular weight of 354.52 g/mol. Its IUPAC name is methyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate
PubChem CID11142780
Molecular FormulaC18H30O5Si
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Namemethyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate
SMILESCOC(=O)CC[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2
InChIInChI=1S/C18H30O5Si/c1-16(2,3)24(5,6)22-13-18-10-9-17(23-18,11-14(19)12-18)8-7-15(20)21-4/h9-10H,7-8,11-13H2,1-6H3/t17-,18+/m1/s1
InChIKeyKQPHPLIROLLNLU-MSOLQXFVSA-N
XLogP3.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate with MolForge

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Related Compounds

1,5-bis(tert-Butyldimethylsiloxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11429860
(1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 46919260
(2R,4S,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068311
(2S,4R,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068312
(+/-)-1-tert-Butyldimethylsiloxymethyl-5-(3-oxo-3-methoxypropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 145925726
(-)-1R,5S-5-Acetoxymethyl-1-tert-butyldimethylsiloxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 145925759
1,5-Bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 68731170
1-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628543
1,5-Bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628630
1,5-Bis(1-dimethylsilyloxy-2,2-dimethylpropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 173105493
methyl 2-[(3E)-2-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxycyclooct-3-en-1-yl]acetate
CID 176249475
methyl 2-[(3Z)-2-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxycyclooct-3-en-1-yl]acetate
CID 176249482

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate?
The IUPAC name of methyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate (CID 11142780) is methyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate is COC(=O)CC[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2.
What is the InChIKey of methyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate?
The InChIKey is KQPHPLIROLLNLU-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H30O5Si/c1-16(2,3)24(5,6)22-13-18-10-9-17(23-18,11-14(19)12-18)8-7-15(20)21-4/h9-10H,7-8,11-13H2,1-6H3/t17-,18+/m1/s1.
What are the key properties of methyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate?
methyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate has a molecular weight of 354.52 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate is sourced from PubChem (CID 11142780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).