methyl (Z)-6-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hex-4-enoate

C29H39FO3Si — CID 67797017

IUPACmethyl (Z)-6-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hex-4-enoate
SMILESCOC(=O)CC/C=C\C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@H]1F
InChIInChI=1S/C29H39FO3Si/c1-29(2,3)34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)33-22-23-20-21-27(30)26(23)18-12-7-13-19-28(31)32-4/h5-12,14-17,23,26-27H,13,18-22H2,1-4H3/b12-7-/t23-,26-,27-/m1/s1
InChIKeyRGDYTXDCVMUMSV-FTGGRHGCSA-N
MW482.71 g/mol
LogP5.83
Rot. Bonds10

About methyl (Z)-6-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hex-4-enoate

methyl (Z)-6-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hex-4-enoate (PubChem CID 67797017) has the molecular formula C29H39FO3Si and a molecular weight of 482.71 g/mol. Its IUPAC name is methyl (Z)-6-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hex-4-enoate
PubChem CID67797017
Molecular FormulaC29H39FO3Si
Molecular Weight482.71 g/mol
Exact Mass482.27
IUPAC Namemethyl (Z)-6-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hex-4-enoate
SMILESCOC(=O)CC/C=C\C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@H]1F
InChIInChI=1S/C29H39FO3Si/c1-29(2,3)34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)33-22-23-20-21-27(30)26(23)18-12-7-13-19-28(31)32-4/h5-12,14-17,23,26-27H,13,18-22H2,1-4H3/b12-7-/t23-,26-,27-/m1/s1
InChIKeyRGDYTXDCVMUMSV-FTGGRHGCSA-N
XLogP5.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hex-4-enoate?
The IUPAC name of methyl (Z)-6-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hex-4-enoate (CID 67797017) is methyl (Z)-6-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hex-4-enoate.
What is the SMILES notation for methyl (Z)-6-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hex-4-enoate?
The canonical SMILES for methyl (Z)-6-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hex-4-enoate is COC(=O)CC/C=C\C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@H]1F.
What is the InChIKey of methyl (Z)-6-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hex-4-enoate?
The InChIKey is RGDYTXDCVMUMSV-FTGGRHGCSA-N. The full InChI is InChI=1S/C29H39FO3Si/c1-29(2,3)34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)33-22-23-20-21-27(30)26(23)18-12-7-13-19-28(31)32-4/h5-12,14-17,23,26-27H,13,18-22H2,1-4H3/b12-7-/t23-,26-,27-/m1/s1.
What are the key properties of methyl (Z)-6-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hex-4-enoate?
methyl (Z)-6-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hex-4-enoate has a molecular weight of 482.71 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hex-4-enoate is sourced from PubChem (CID 67797017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).