methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate

C27H41FO5S — CID 54261847

IUPACmethyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(O)CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCC(Cc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C27H41FO5S/c1-3-4-6-10-22(29)18-34-26-23(24(30)17-25(26)31)11-8-5-7-9-20(27(32)33-2)16-19-12-14-21(28)15-13-19/h12-15,20,22-23,25-26,29,31H,3-11,16-18H2,1-2H3/t20?,22?,23-,25?,26+/m0/s1
InChIKeyREBPGCPUPMBCHE-VPZRFOKMSA-N
MW496.69 g/mol
LogP5.10
Rot. Bonds16

About methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate

methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate (PubChem CID 54261847) has the molecular formula C27H41FO5S and a molecular weight of 496.69 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate
PubChem CID54261847
Molecular FormulaC27H41FO5S
Molecular Weight496.69 g/mol
Exact Mass496.27
IUPAC Namemethyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(O)CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCC(Cc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C27H41FO5S/c1-3-4-6-10-22(29)18-34-26-23(24(30)17-25(26)31)11-8-5-7-9-20(27(32)33-2)16-19-12-14-21(28)15-13-19/h12-15,20,22-23,25-26,29,31H,3-11,16-18H2,1-2H3/t20?,22?,23-,25?,26+/m0/s1
InChIKeyREBPGCPUPMBCHE-VPZRFOKMSA-N
XLogP5.10
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate (CID 54261847) is methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate is CCCCCC(O)CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCC(Cc1ccc(F)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate?
The InChIKey is REBPGCPUPMBCHE-VPZRFOKMSA-N. The full InChI is InChI=1S/C27H41FO5S/c1-3-4-6-10-22(29)18-34-26-23(24(30)17-25(26)31)11-8-5-7-9-20(27(32)33-2)16-19-12-14-21(28)15-13-19/h12-15,20,22-23,25-26,29,31H,3-11,16-18H2,1-2H3/t20?,22?,23-,25?,26+/m0/s1.
What are the key properties of methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate?
methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate has a molecular weight of 496.69 g/mol, XLogP of 5.10, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 54261847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).