[(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate

C27H43FO4Si — CID 12047944

IUPAC[(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](Cc2cc(F)ccc2CCCO[Si](C)(C)C(C)(C)C(C)C)[C@H]2CC[C@H]1O2
InChIInChI=1S/C27H43FO4Si/c1-18(2)27(4,5)33(6,7)31-14-8-9-20-10-11-22(28)15-21(20)16-23-24(17-30-19(3)29)26-13-12-25(23)32-26/h10-11,15,18,23-26H,8-9,12-14,16-17H2,1-7H3/t23-,24+,25-,26-/m1/s1
InChIKeyIAQLIYBJXMCADJ-XDZVQPMWSA-N
MW478.72 g/mol
LogP6.32
Rot. Bonds11

About [(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate

[(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate (PubChem CID 12047944) has the molecular formula C27H43FO4Si and a molecular weight of 478.72 g/mol. Its IUPAC name is [(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
PubChem CID12047944
Molecular FormulaC27H43FO4Si
Molecular Weight478.72 g/mol
Exact Mass478.29
IUPAC Name[(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](Cc2cc(F)ccc2CCCO[Si](C)(C)C(C)(C)C(C)C)[C@H]2CC[C@H]1O2
InChIInChI=1S/C27H43FO4Si/c1-18(2)27(4,5)33(6,7)31-14-8-9-20-10-11-22(28)15-21(20)16-23-24(17-30-19(3)29)26-13-12-25(23)32-26/h10-11,15,18,23-26H,8-9,12-14,16-17H2,1-7H3/t23-,24+,25-,26-/m1/s1
InChIKeyIAQLIYBJXMCADJ-XDZVQPMWSA-N
XLogP6.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The IUPAC name of [(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate (CID 12047944) is [(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The canonical SMILES for [(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate is CC(=O)OC[C@H]1[C@@H](Cc2cc(F)ccc2CCCO[Si](C)(C)C(C)(C)C(C)C)[C@H]2CC[C@H]1O2.
What is the InChIKey of [(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The InChIKey is IAQLIYBJXMCADJ-XDZVQPMWSA-N. The full InChI is InChI=1S/C27H43FO4Si/c1-18(2)27(4,5)33(6,7)31-14-8-9-20-10-11-22(28)15-21(20)16-23-24(17-30-19(3)29)26-13-12-25(23)32-26/h10-11,15,18,23-26H,8-9,12-14,16-17H2,1-7H3/t23-,24+,25-,26-/m1/s1.
What are the key properties of [(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
[(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate has a molecular weight of 478.72 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate is sourced from PubChem (CID 12047944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).