(1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one

C25H52O5Si3 — CID 11827413

IUPAC(1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@@H](OC2=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O5Si3/c1-14-33(15-2,16-3)30-22-20(28-31(10,11)24(4,5)6)18-17-19(27-23(18)26)21(22)29-32(12,13)25(7,8)9/h18-22H,14-17H2,1-13H3/t18-,19+,20-,21-,22+/m0/s1
InChIKeyMWLJLTGGNCZWGQ-LILSUDLASA-N
MW516.94 g/mol
LogP7.10
Rot. Bonds9

About (1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one

(1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 11827413) has the molecular formula C25H52O5Si3 and a molecular weight of 516.94 g/mol. Its IUPAC name is (1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID11827413
Molecular FormulaC25H52O5Si3
Molecular Weight516.94 g/mol
Exact Mass516.31
IUPAC Name(1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@@H](OC2=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O5Si3/c1-14-33(15-2,16-3)30-22-20(28-31(10,11)24(4,5)6)18-17-19(27-23(18)26)21(22)29-32(12,13)25(7,8)9/h18-22H,14-17H2,1-13H3/t18-,19+,20-,21-,22+/m0/s1
InChIKeyMWLJLTGGNCZWGQ-LILSUDLASA-N
XLogP7.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.94
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one with MolForge

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Related Compounds

(1R,4R,5R)-4-tri(propan-2-yl)silyloxy-6-oxabicyclo[3.2.1]octan-7-one
CID 14720519
[(1S,2R,3R,4S)-4-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl] acetate
CID 101576191
[(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate
CID 134836940
Galacturonic acid, TMS
CID 91753759
(1R,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 11165516
(1S, 3R, 4R, 5R)-1,4-di(tert-butyldimethylsilyloxy)-3-hydroxycyclohexan-1,5-carbolactone
CID 11188858
4-Acetoxy-3,5-bis(tert-butyldimethylsilyloxy)-2-hydroxymethylcyclohexanone
CID 19010980
methyl (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
CID 46188176
1,4-Di(tert-butyldimethylsilyloxy)cyclohexan-1,5-carbolactone
CID 86660516
(1S, 4S, 5R)-1,4-di(tert-butyldimethylsilyloxy)-3-oxocyclohexan-1,5-carbolactone
CID 86660517
1-[(3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propan-1-one
CID 169294451
(3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde
CID 169294460

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one (CID 11827413) is (1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one is CC[Si](CC)(CC)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@@H](OC2=O)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is MWLJLTGGNCZWGQ-LILSUDLASA-N. The full InChI is InChI=1S/C25H52O5Si3/c1-14-33(15-2,16-3)30-22-20(28-31(10,11)24(4,5)6)18-17-19(27-23(18)26)21(22)29-32(12,13)25(7,8)9/h18-22H,14-17H2,1-13H3/t18-,19+,20-,21-,22+/m0/s1.
What are the key properties of (1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one?
(1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 516.94 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 11827413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).