tert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate

C18H32O5Si — CID 122389875

IUPACtert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate
SMILESCC(C)[C@]12CCC(=O)[C@](C(=O)OC(C)(C)C)(O1)[C@@H](O[Si](C)(C)C)C2
InChIInChI=1S/C18H32O5Si/c1-12(2)17-10-9-13(19)18(23-17,15(20)21-16(3,4)5)14(11-17)22-24(6,7)8/h12,14H,9-11H2,1-8H3/t14-,17+,18-/m0/s1
InChIKeyHAYSQPXUHXIVEI-QGTPRVQTSA-N
MW356.54 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate

tert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 122389875) has the molecular formula C18H32O5Si and a molecular weight of 356.54 g/mol. Its IUPAC name is tert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate
PubChem CID122389875
Molecular FormulaC18H32O5Si
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC Nametert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate
SMILESCC(C)[C@]12CCC(=O)[C@](C(=O)OC(C)(C)C)(O1)[C@@H](O[Si](C)(C)C)C2
InChIInChI=1S/C18H32O5Si/c1-12(2)17-10-9-13(19)18(23-17,15(20)21-16(3,4)5)14(11-17)22-24(6,7)8/h12,14H,9-11H2,1-8H3/t14-,17+,18-/m0/s1
InChIKeyHAYSQPXUHXIVEI-QGTPRVQTSA-N
XLogP3.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate
CID 23631142
ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 46900163
(1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one
CID 135018571
methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate
CID 135020846
ethyl (1R,2R,5R,6R,7R,8R,10R)-1,5-dimethyl-7,10-bis(triethylsilyloxy)-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 139255193
7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 10531212
1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 10626107
(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10711395
trimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
CID 11464633
(3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-6-[(2S)-1-methoxypropan-2-yl]-5-methyloxan-2-one
CID 11725208
dimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 11734025
3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one
CID 11734773

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of tert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate (CID 122389875) is tert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate is CC(C)[C@]12CCC(=O)[C@](C(=O)OC(C)(C)C)(O1)[C@@H](O[Si](C)(C)C)C2.
What is the InChIKey of tert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is HAYSQPXUHXIVEI-QGTPRVQTSA-N. The full InChI is InChI=1S/C18H32O5Si/c1-12(2)17-10-9-13(19)18(23-17,15(20)21-16(3,4)5)14(11-17)22-24(6,7)8/h12,14H,9-11H2,1-8H3/t14-,17+,18-/m0/s1.
What are the key properties of tert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate?
tert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 356.54 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 122389875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).