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

C27H39FO5S — CID 54565464

IUPACmethyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCCC(O)CS[C@H]1C(O)CC(=O)[C@@H]1CC=CCCC(Cc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C27H39FO5S/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/h5,8,12-15,20,22-23,25-26,29,31H,3-4,6-7,9-11,16-18H2,1-2H3/t20?,22?,23-,25?,26+/m0/s1
InChIKeyZTMVYJDNCIRDHP-VPZRFOKMSA-N
MW494.67 g/mol
LogP4.88
Rot. Bonds15

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

methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]hept-5-enoate (PubChem CID 54565464) has the molecular formula C27H39FO5S and a molecular weight of 494.67 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]hept-5-enoate
PubChem CID54565464
Molecular FormulaC27H39FO5S
Molecular Weight494.67 g/mol
Exact Mass494.25
IUPAC Namemethyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCCC(O)CS[C@H]1C(O)CC(=O)[C@@H]1CC=CCCC(Cc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C27H39FO5S/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/h5,8,12-15,20,22-23,25-26,29,31H,3-4,6-7,9-11,16-18H2,1-2H3/t20?,22?,23-,25?,26+/m0/s1
InChIKeyZTMVYJDNCIRDHP-VPZRFOKMSA-N
XLogP4.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]hept-5-enoate?
The IUPAC name of methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]hept-5-enoate (CID 54565464) is methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]hept-5-enoate is CCCCCC(O)CS[C@H]1C(O)CC(=O)[C@@H]1CC=CCCC(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]hept-5-enoate?
The InChIKey is ZTMVYJDNCIRDHP-VPZRFOKMSA-N. The full InChI is InChI=1S/C27H39FO5S/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/h5,8,12-15,20,22-23,25-26,29,31H,3-4,6-7,9-11,16-18H2,1-2H3/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]hept-5-enoate?
methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 494.67 g/mol, XLogP of 4.88, 15 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]hept-5-enoate is sourced from PubChem (CID 54565464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).