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

C28H50F2O4Si — CID 131718001

IUPACmethyl (Z)-7-[(1R,2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
SMILESCCCC(F)(F)C(CCC[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50F2O4Si/c1-9-19-28(29,30)25(34-35(7,8)27(3,4)5)17-14-16-22-21(2)20-24(31)23(22)15-12-10-11-13-18-26(32)33-6/h10,12,21-23,25H,9,11,13-20H2,1-8H3/b12-10-/t21-,22+,23-,25?/m1/s1
InChIKeyCUCBOLQLZWNDHC-LJNZBSRASA-N
MW516.79 g/mol
LogP8.11
Rot. Bonds15

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

methyl (Z)-7-[(1R,2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate (PubChem CID 131718001) has the molecular formula C28H50F2O4Si and a molecular weight of 516.79 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
PubChem CID131718001
Molecular FormulaC28H50F2O4Si
Molecular Weight516.79 g/mol
Exact Mass516.34
IUPAC Namemethyl (Z)-7-[(1R,2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
SMILESCCCC(F)(F)C(CCC[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50F2O4Si/c1-9-19-28(29,30)25(34-35(7,8)27(3,4)5)17-14-16-22-21(2)20-24(31)23(22)15-12-10-11-13-18-26(32)33-6/h10,12,21-23,25H,9,11,13-20H2,1-8H3/b12-10-/t21-,22+,23-,25?/m1/s1
InChIKeyCUCBOLQLZWNDHC-LJNZBSRASA-N
XLogP8.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.79
LogP ≤ 58.11
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-[(1R,2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate (CID 131718001) is methyl (Z)-7-[(1R,2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate is CCCC(F)(F)C(CCC[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (Z)-7-[(1R,2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is CUCBOLQLZWNDHC-LJNZBSRASA-N. The full InChI is InChI=1S/C28H50F2O4Si/c1-9-19-28(29,30)25(34-35(7,8)27(3,4)5)17-14-16-22-21(2)20-24(31)23(22)15-12-10-11-13-18-26(32)33-6/h10,12,21-23,25H,9,11,13-20H2,1-8H3/b12-10-/t21-,22+,23-,25?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 516.79 g/mol, XLogP of 8.11, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 131718001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).