[(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate

C16H28O6Si — CID 177473413

IUPAC[(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate
SMILESCC(=O)O[C@]12O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C16H28O6Si/c1-9(17)18-16-12-10(19-15(5,6)20-12)11(13(16)21-16)22-23(7,8)14(2,3)4/h10-13H,1-8H3/t10-,11+,12-,13-,16-/m1/s1
InChIKeyKJYVSCYOHKYPDG-ZUSNOYAUSA-N
MW344.48 g/mol
LogP2.57
Rot. Bonds3

About [(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate

[(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate (PubChem CID 177473413) has the molecular formula C16H28O6Si and a molecular weight of 344.48 g/mol. Its IUPAC name is [(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate
PubChem CID177473413
Molecular FormulaC16H28O6Si
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name[(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate
SMILESCC(=O)O[C@]12O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C16H28O6Si/c1-9(17)18-16-12-10(19-15(5,6)20-12)11(13(16)21-16)22-23(7,8)14(2,3)4/h10-13H,1-8H3/t10-,11+,12-,13-,16-/m1/s1
InChIKeyKJYVSCYOHKYPDG-ZUSNOYAUSA-N
XLogP2.57
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,5S,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-ol
CID 10787913
[(3aR,6S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl] acetate
CID 101358834
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
(3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
CID 10904185
[(3aS,4R,5S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methanol
CID 101072259
methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate
CID 102427023
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939
methyl (3aR,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11474353
tert-butyl-[[(1R,2R,3S,7R,9R)-7-(2-methoxypropan-2-yl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl]oxy]-dimethylsilane
CID 10502775
[(2S,3R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enyloxolan-2-yl] acetate
CID 101029047
benzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 10816343
[(3aR,4S,5S,7S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-ethynyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 169294468

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate?
The IUPAC name of [(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate (CID 177473413) is [(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate.
What is the SMILES notation for [(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate?
The canonical SMILES for [(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate is CC(=O)O[C@]12O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of [(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate?
The InChIKey is KJYVSCYOHKYPDG-ZUSNOYAUSA-N. The full InChI is InChI=1S/C16H28O6Si/c1-9(17)18-16-12-10(19-15(5,6)20-12)11(13(16)21-16)22-23(7,8)14(2,3)4/h10-13H,1-8H3/t10-,11+,12-,13-,16-/m1/s1.
What are the key properties of [(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate?
[(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate has a molecular weight of 344.48 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate is sourced from PubChem (CID 177473413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).