methyl (Z)-7-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate

C37H65FO4Si2 — CID 69382339

IUPACmethyl (Z)-7-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1C(c2ccc(CCCCCCO[Si](C)(C)C(C)(C)C)cc2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1F
InChIInChI=1S/C37H65FO4Si2/c1-36(2,3)43(8,9)41-27-19-15-14-16-20-29-23-25-30(26-24-29)35-31(21-17-12-13-18-22-34(39)40-7)32(38)28-33(35)42-44(10,11)37(4,5)6/h12,17,23-26,31-33,35H,13-16,18-22,27-28H2,1-11H3/b17-12-/t31?,32-,33-,35?/m1/s1
InChIKeyPJYOILKRNFSVCT-JXSHAWSDSA-N
MW649.09 g/mol
LogP10.93
Rot. Bonds17

About methyl (Z)-7-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate

methyl (Z)-7-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate (PubChem CID 69382339) has the molecular formula C37H65FO4Si2 and a molecular weight of 649.09 g/mol. Its IUPAC name is methyl (Z)-7-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate
PubChem CID69382339
Molecular FormulaC37H65FO4Si2
Molecular Weight649.09 g/mol
Exact Mass648.44
IUPAC Namemethyl (Z)-7-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1C(c2ccc(CCCCCCO[Si](C)(C)C(C)(C)C)cc2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1F
InChIInChI=1S/C37H65FO4Si2/c1-36(2,3)43(8,9)41-27-19-15-14-16-20-29-23-25-30(26-24-29)35-31(21-17-12-13-18-22-34(39)40-7)32(38)28-33(35)42-44(10,11)37(4,5)6/h12,17,23-26,31-33,35H,13-16,18-22,27-28H2,1-11H3/b17-12-/t31?,32-,33-,35?/m1/s1
InChIKeyPJYOILKRNFSVCT-JXSHAWSDSA-N
XLogP10.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.09
LogP ≤ 510.93
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate (CID 69382339) is methyl (Z)-7-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\CC1C(c2ccc(CCCCCCO[Si](C)(C)C(C)(C)C)cc2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1F.
What is the InChIKey of methyl (Z)-7-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate?
The InChIKey is PJYOILKRNFSVCT-JXSHAWSDSA-N. The full InChI is InChI=1S/C37H65FO4Si2/c1-36(2,3)43(8,9)41-27-19-15-14-16-20-29-23-25-30(26-24-29)35-31(21-17-12-13-18-22-34(39)40-7)32(38)28-33(35)42-44(10,11)37(4,5)6/h12,17,23-26,31-33,35H,13-16,18-22,27-28H2,1-11H3/b17-12-/t31?,32-,33-,35?/m1/s1.
What are the key properties of methyl (Z)-7-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate?
methyl (Z)-7-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate has a molecular weight of 649.09 g/mol, XLogP of 10.93, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate is sourced from PubChem (CID 69382339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).