[5-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate

C29H37FO5Si — CID 15711000

IUPAC[5-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC2OC(=O)C(F)C21
InChIInChI=1S/C29H37FO5Si/c1-28(2,3)27(32)33-18-21-22(17-23-24(21)25(30)26(31)34-23)35-36(29(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-25H,17-18H2,1-6H3
InChIKeyVGTUHZQHGRRCFI-UHFFFAOYSA-N
MW512.69 g/mol
LogP4.42
Rot. Bonds6

About [5-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate

[5-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 15711000) has the molecular formula C29H37FO5Si and a molecular weight of 512.69 g/mol. Its IUPAC name is [5-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate
PubChem CID15711000
Molecular FormulaC29H37FO5Si
Molecular Weight512.69 g/mol
Exact Mass512.24
IUPAC Name[5-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC2OC(=O)C(F)C21
InChIInChI=1S/C29H37FO5Si/c1-28(2,3)27(32)33-18-21-22(17-23-24(21)25(30)26(31)34-23)35-36(29(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-25H,17-18H2,1-6H3
InChIKeyVGTUHZQHGRRCFI-UHFFFAOYSA-N
XLogP4.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate (CID 15711000) is [5-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC2OC(=O)C(F)C21.
What is the InChIKey of [5-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is VGTUHZQHGRRCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FO5Si/c1-28(2,3)27(32)33-18-21-22(17-23-24(21)25(30)26(31)34-23)35-36(29(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-25H,17-18H2,1-6H3.
What are the key properties of [5-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate?
[5-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 512.69 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 15711000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).