methyl (Z)-7-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hept-5-enoate

C30H41FO3Si — CID 67797320

IUPACmethyl (Z)-7-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@H]1F
InChIInChI=1S/C30H41FO3Si/c1-30(2,3)35(25-15-9-7-10-16-25,26-17-11-8-12-18-26)34-23-24-21-22-28(31)27(24)19-13-5-6-14-20-29(32)33-4/h5,7-13,15-18,24,27-28H,6,14,19-23H2,1-4H3/b13-5-/t24-,27-,28-/m1/s1
InChIKeyNTIKVJGUEAHKFL-ZFMLZTJFSA-N
MW496.74 g/mol
LogP6.22
Rot. Bonds11

About methyl (Z)-7-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hept-5-enoate (PubChem CID 67797320) has the molecular formula C30H41FO3Si and a molecular weight of 496.74 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hept-5-enoate
PubChem CID67797320
Molecular FormulaC30H41FO3Si
Molecular Weight496.74 g/mol
Exact Mass496.28
IUPAC Namemethyl (Z)-7-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@H]1F
InChIInChI=1S/C30H41FO3Si/c1-30(2,3)35(25-15-9-7-10-16-25,26-17-11-8-12-18-26)34-23-24-21-22-28(31)27(24)19-13-5-6-14-20-29(32)33-4/h5,7-13,15-18,24,27-28H,6,14,19-23H2,1-4H3/b13-5-/t24-,27-,28-/m1/s1
InChIKeyNTIKVJGUEAHKFL-ZFMLZTJFSA-N
XLogP6.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-7-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hept-5-enoate (CID 67797320) is methyl (Z)-7-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hept-5-enoate is COC(=O)CCC/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)-7-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hept-5-enoate?
The InChIKey is NTIKVJGUEAHKFL-ZFMLZTJFSA-N. The full InChI is InChI=1S/C30H41FO3Si/c1-30(2,3)35(25-15-9-7-10-16-25,26-17-11-8-12-18-26)34-23-24-21-22-28(31)27(24)19-13-5-6-14-20-29(32)33-4/h5,7-13,15-18,24,27-28H,6,14,19-23H2,1-4H3/b13-5-/t24-,27-,28-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hept-5-enoate has a molecular weight of 496.74 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorocyclopentyl]hept-5-enoate is sourced from PubChem (CID 67797320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).