(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one

C17H32O4Si — CID 10711395

IUPAC(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
SMILESCCO[C@]1(O[Si](C)(C)C(C)(C)C)C(=O)C[C@]2(C)O[C@H]1C[C@H]2C
InChIInChI=1S/C17H32O4Si/c1-9-19-17(21-22(7,8)15(3,4)5)13(18)11-16(6)12(2)10-14(17)20-16/h12,14H,9-11H2,1-8H3/t12-,14+,16+,17+/m1/s1
InChIKeyXYIVKFCLVQZKQP-QCPWZWHMSA-N
MW328.53 g/mol
LogP3.90
Rot. Bonds4

About (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one

(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one (PubChem CID 10711395) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
PubChem CID10711395
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
SMILESCCO[C@]1(O[Si](C)(C)C(C)(C)C)C(=O)C[C@]2(C)O[C@H]1C[C@H]2C
InChIInChI=1S/C17H32O4Si/c1-9-19-17(21-22(7,8)15(3,4)5)13(18)11-16(6)12(2)10-14(17)20-16/h12,14H,9-11H2,1-8H3/t12-,14+,16+,17+/m1/s1
InChIKeyXYIVKFCLVQZKQP-QCPWZWHMSA-N
XLogP3.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10780450
(R)-4-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyl-6-methyl-5-((triethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)-3-methyltetrahydrofuran-2-yl)hexan-3-one
CID 154731538
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethylpentan-1-one
CID 21604455
(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10636834
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 10755508
(1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 11266524
1-[(4R,5S)-5-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 11515733
(5R,7R,8R,9S,10S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-dimethyl-1,6-dioxaspiro[4.5]decane-7-carbaldehyde
CID 11573455
(3S,5R,7R,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-3-tri(propan-2-yl)silyloxy-1,6-dioxaspiro[4.5]decane-7-carbaldehyde
CID 11774767
(1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 101045546
(1S,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 101652761
tert-butyl (1R,5R,7R)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate
CID 122389869

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (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) is (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one is CCO[C@]1(O[Si](C)(C)C(C)(C)C)C(=O)C[C@]2(C)O[C@H]1C[C@H]2C.
What is the InChIKey of (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is XYIVKFCLVQZKQP-QCPWZWHMSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-9-19-17(21-22(7,8)15(3,4)5)13(18)11-16(6)12(2)10-14(17)20-16/h12,14H,9-11H2,1-8H3/t12-,14+,16+,17+/m1/s1.
What are the key properties of (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one?
(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 328.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 10711395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).