methyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate

C37H65FO4Si2 — CID 146027800

IUPACmethyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate
SMILESCCCCCC(O[Si](C)(C)C(C)(C)C)c1ccc([C@@H]2C(C/C=C\CCCC(=O)OC)[C@H](F)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C37H65FO4Si2/c1-13-14-17-21-32(41-43(9,10)36(2,3)4)28-23-25-29(26-24-28)35-30(20-18-15-16-19-22-34(39)40-8)31(38)27-33(35)42-44(11,12)37(5,6)7/h15,18,23-26,30-33,35H,13-14,16-17,19-22,27H2,1-12H3/b18-15-/t30?,31-,32?,33+,35-/m1/s1
InChIKeyGRAMJSJDNBNXSP-AYIALDIYSA-N
MW649.09 g/mol
LogP11.45
Rot. Bonds16

About methyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate

methyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate (PubChem CID 146027800) has the molecular formula C37H65FO4Si2 and a molecular weight of 649.09 g/mol. Its IUPAC name is methyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate
PubChem CID146027800
Molecular FormulaC37H65FO4Si2
Molecular Weight649.09 g/mol
Exact Mass648.44
IUPAC Namemethyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate
SMILESCCCCCC(O[Si](C)(C)C(C)(C)C)c1ccc([C@@H]2C(C/C=C\CCCC(=O)OC)[C@H](F)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C37H65FO4Si2/c1-13-14-17-21-32(41-43(9,10)36(2,3)4)28-23-25-29(26-24-28)35-30(20-18-15-16-19-22-34(39)40-8)31(38)27-33(35)42-44(11,12)37(5,6)7/h15,18,23-26,30-33,35H,13-14,16-17,19-22,27H2,1-12H3/b18-15-/t30?,31-,32?,33+,35-/m1/s1
InChIKeyGRAMJSJDNBNXSP-AYIALDIYSA-N
XLogP11.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.09
LogP ≤ 511.45
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate with MolForge

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Related Compounds

methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate
CID 58260079
methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 70879852
methyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate
CID 146027801
methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate
CID 71154768
methyl 7-[(2S,3S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-methylsulfonyloxypyrrolidin-2-yl]hept-5-enoate
CID 90935603
methyl 7-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate
CID 91222746
methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate
CID 90971812
methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate
CID 68837167
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433
methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate
CID 11145509
[(1S,2S,4R)-2-[4-(1-acetyloxyhexyl)phenyl]-4-chloro-3-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] 4-nitrobenzoate;(Z)-7-[(2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-chlorocyclopentyl]hept-5-enoate;methyl (Z)-7-[(2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate;methyl (Z)-7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-(4-formylphenyl)cyclopentyl]hept-5-enoate
CID 158781325

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate (CID 146027800) is methyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate is CCCCCC(O[Si](C)(C)C(C)(C)C)c1ccc([C@@H]2C(C/C=C\CCCC(=O)OC)[C@H](F)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of methyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate?
The InChIKey is GRAMJSJDNBNXSP-AYIALDIYSA-N. The full InChI is InChI=1S/C37H65FO4Si2/c1-13-14-17-21-32(41-43(9,10)36(2,3)4)28-23-25-29(26-24-28)35-30(20-18-15-16-19-22-34(39)40-8)31(38)27-33(35)42-44(11,12)37(5,6)7/h15,18,23-26,30-33,35H,13-14,16-17,19-22,27H2,1-12H3/b18-15-/t30?,31-,32?,33+,35-/m1/s1.
What are the key properties of methyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate?
methyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate has a molecular weight of 649.09 g/mol, XLogP of 11.45, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate is sourced from PubChem (CID 146027800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).