methyl 7-[(1R,2R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

C27H46F2O4Si — CID 154394578

IUPACmethyl 7-[(1R,2R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCC(F)(F)C(CCC[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H46F2O4Si/c1-8-20-27(28,29)24(33-34(6,7)26(2,3)4)16-13-14-21-18-19-23(30)22(21)15-11-9-10-12-17-25(31)32-5/h9,11,18-19,21-22,24H,8,10,12-17,20H2,1-7H3/t21-,22-,24?/m1/s1
InChIKeyCJUKRBLASIYYGL-GNLJQLLCSA-N
MW500.74 g/mol
LogP7.64
Rot. Bonds15

About methyl 7-[(1R,2R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

methyl 7-[(1R,2R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (PubChem CID 154394578) has the molecular formula C27H46F2O4Si and a molecular weight of 500.74 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
PubChem CID154394578
Molecular FormulaC27H46F2O4Si
Molecular Weight500.74 g/mol
Exact Mass500.31
IUPAC Namemethyl 7-[(1R,2R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCC(F)(F)C(CCC[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H46F2O4Si/c1-8-20-27(28,29)24(33-34(6,7)26(2,3)4)16-13-14-21-18-19-23(30)22(21)15-11-9-10-12-17-25(31)32-5/h9,11,18-19,21-22,24H,8,10,12-17,20H2,1-7H3/t21-,22-,24?/m1/s1
InChIKeyCJUKRBLASIYYGL-GNLJQLLCSA-N
XLogP7.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.74
LogP ≤ 57.64
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 7-[(1R,2R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (CID 154394578) is methyl 7-[(1R,2R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is CCCC(F)(F)C(CCC[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 7-[(1R,2R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The InChIKey is CJUKRBLASIYYGL-GNLJQLLCSA-N. The full InChI is InChI=1S/C27H46F2O4Si/c1-8-20-27(28,29)24(33-34(6,7)26(2,3)4)16-13-14-21-18-19-23(30)22(21)15-11-9-10-12-17-25(31)32-5/h9,11,18-19,21-22,24H,8,10,12-17,20H2,1-7H3/t21-,22-,24?/m1/s1.
What are the key properties of methyl 7-[(1R,2R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
methyl 7-[(1R,2R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate has a molecular weight of 500.74 g/mol, XLogP of 7.64, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is sourced from PubChem (CID 154394578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).