[(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate

C25H44O5Si — CID 10874098

IUPAC[(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
SMILESCC(=O)O[C@]1(C)C/C=C(/[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)C[C@H]2O[C@@H]1CCC2=O
InChIInChI=1S/C25H44O5Si/c1-16(2)31(17(3)4,18(5)6)28-15-19(7)21-12-13-25(9,30-20(8)26)24-11-10-22(27)23(14-21)29-24/h12,16-19,23-24H,10-11,13-15H2,1-9H3/b21-12+/t19-,23-,24-,25-/m1/s1
InChIKeyROBPSZPIHFKYMC-CZPMWHOWSA-N
MW452.71 g/mol
LogP5.97
Rot. Bonds8

About [(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate

[(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate (PubChem CID 10874098) has the molecular formula C25H44O5Si and a molecular weight of 452.71 g/mol. Its IUPAC name is [(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
PubChem CID10874098
Molecular FormulaC25H44O5Si
Molecular Weight452.71 g/mol
Exact Mass452.30
IUPAC Name[(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
SMILESCC(=O)O[C@]1(C)C/C=C(/[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)C[C@H]2O[C@@H]1CCC2=O
InChIInChI=1S/C25H44O5Si/c1-16(2)31(17(3)4,18(5)6)28-15-19(7)21-12-13-25(9,30-20(8)26)24-11-10-22(27)23(14-21)29-24/h12,16-19,23-24H,10-11,13-15H2,1-9H3/b21-12+/t19-,23-,24-,25-/m1/s1
InChIKeyROBPSZPIHFKYMC-CZPMWHOWSA-N
XLogP5.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 55.97
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 [(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate?
The IUPAC name of [(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate (CID 10874098) is [(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate.
What is the SMILES notation for [(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate?
The canonical SMILES for [(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate is CC(=O)O[C@]1(C)C/C=C(/[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)C[C@H]2O[C@@H]1CCC2=O.
What is the InChIKey of [(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate?
The InChIKey is ROBPSZPIHFKYMC-CZPMWHOWSA-N. The full InChI is InChI=1S/C25H44O5Si/c1-16(2)31(17(3)4,18(5)6)28-15-19(7)21-12-13-25(9,30-20(8)26)24-11-10-22(27)23(14-21)29-24/h12,16-19,23-24H,10-11,13-15H2,1-9H3/b21-12+/t19-,23-,24-,25-/m1/s1.
What are the key properties of [(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate?
[(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate has a molecular weight of 452.71 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate is sourced from PubChem (CID 10874098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).