methyl 7-[(4R,5R)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate

C24H39F3O7S — CID 57316072

IUPACmethyl 7-[(4R,5R)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate
SMILESCCCC[C@@H](C)C[C@H](O)C=C[C@@H]1C(CCCCCCC(=O)OC)=C(OS(=O)(=O)C(F)(F)F)C[C@H]1O
InChIInChI=1S/C24H39F3O7S/c1-4-5-10-17(2)15-18(28)13-14-19-20(11-8-6-7-9-12-23(30)33-3)22(16-21(19)29)34-35(31,32)24(25,26)27/h13-14,17-19,21,28-29H,4-12,15-16H2,1-3H3/t17-,18-,19-,21-/m1/s1
InChIKeyVZQGTVZIAVUYJO-ANTGDGSKSA-N
MW528.63 g/mol
LogP5.13
Rot. Bonds16

About methyl 7-[(4R,5R)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate

methyl 7-[(4R,5R)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate (PubChem CID 57316072) has the molecular formula C24H39F3O7S and a molecular weight of 528.63 g/mol. Its IUPAC name is methyl 7-[(4R,5R)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(4R,5R)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate
PubChem CID57316072
Molecular FormulaC24H39F3O7S
Molecular Weight528.63 g/mol
Exact Mass528.24
IUPAC Namemethyl 7-[(4R,5R)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate
SMILESCCCC[C@@H](C)C[C@H](O)C=C[C@@H]1C(CCCCCCC(=O)OC)=C(OS(=O)(=O)C(F)(F)F)C[C@H]1O
InChIInChI=1S/C24H39F3O7S/c1-4-5-10-17(2)15-18(28)13-14-19-20(11-8-6-7-9-12-23(30)33-3)22(16-21(19)29)34-35(31,32)24(25,26)27/h13-14,17-19,21,28-29H,4-12,15-16H2,1-3H3/t17-,18-,19-,21-/m1/s1
InChIKeyVZQGTVZIAVUYJO-ANTGDGSKSA-N
XLogP5.13
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4R,5R)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate?
The IUPAC name of methyl 7-[(4R,5R)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate (CID 57316072) is methyl 7-[(4R,5R)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(4R,5R)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(4R,5R)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate is CCCC[C@@H](C)C[C@H](O)C=C[C@@H]1C(CCCCCCC(=O)OC)=C(OS(=O)(=O)C(F)(F)F)C[C@H]1O.
What is the InChIKey of methyl 7-[(4R,5R)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate?
The InChIKey is VZQGTVZIAVUYJO-ANTGDGSKSA-N. The full InChI is InChI=1S/C24H39F3O7S/c1-4-5-10-17(2)15-18(28)13-14-19-20(11-8-6-7-9-12-23(30)33-3)22(16-21(19)29)34-35(31,32)24(25,26)27/h13-14,17-19,21,28-29H,4-12,15-16H2,1-3H3/t17-,18-,19-,21-/m1/s1.
What are the key properties of methyl 7-[(4R,5R)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate?
methyl 7-[(4R,5R)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate has a molecular weight of 528.63 g/mol, XLogP of 5.13, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4R,5R)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate is sourced from PubChem (CID 57316072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).