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

C27H48F2O4Si — CID 67703176

IUPAC(Z)-7-[(1R,2S,3R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCC(F)(F)[C@@H](CCC[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48F2O4Si/c1-8-18-27(28,29)24(33-34(6,7)26(3,4)5)16-13-15-21-20(2)19-23(30)22(21)14-11-9-10-12-17-25(31)32/h9,11,20-22,24H,8,10,12-19H2,1-7H3,(H,31,32)/b11-9-/t20-,21+,22-,24-/m1/s1
InChIKeyAVAGFGAQUMGQTG-NGJKPOQHSA-N
MW502.76 g/mol
LogP8.02
Rot. Bonds15

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

(Z)-7-[(1R,2S,3R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 67703176) has the molecular formula C27H48F2O4Si and a molecular weight of 502.76 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID67703176
Molecular FormulaC27H48F2O4Si
Molecular Weight502.76 g/mol
Exact Mass502.33
IUPAC Name(Z)-7-[(1R,2S,3R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCC(F)(F)[C@@H](CCC[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48F2O4Si/c1-8-18-27(28,29)24(33-34(6,7)26(3,4)5)16-13-15-21-20(2)19-23(30)22(21)14-11-9-10-12-17-25(31)32/h9,11,20-22,24H,8,10,12-19H2,1-7H3,(H,31,32)/b11-9-/t20-,21+,22-,24-/m1/s1
InChIKeyAVAGFGAQUMGQTG-NGJKPOQHSA-N
XLogP8.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.76
LogP ≤ 58.02
H-Bond Donors ≤ 51
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 (Z)-7-[(1R,2S,3R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid (CID 67703176) is (Z)-7-[(1R,2S,3R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid is CCCC(F)(F)[C@@H](CCC[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z)-7-[(1R,2S,3R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is AVAGFGAQUMGQTG-NGJKPOQHSA-N. The full InChI is InChI=1S/C27H48F2O4Si/c1-8-18-27(28,29)24(33-34(6,7)26(3,4)5)16-13-15-21-20(2)19-23(30)22(21)14-11-9-10-12-17-25(31)32/h9,11,20-22,24H,8,10,12-19H2,1-7H3,(H,31,32)/b11-9-/t20-,21+,22-,24-/m1/s1.
What are the key properties of (Z)-7-[(1R,2S,3R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 502.76 g/mol, XLogP of 8.02, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,3R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67703176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).