propyl 2-fluoro-7-[(1S,2R,5S)-2-fluoro-5-hydroxy-2-(3-hydroxyoctyl)cyclopentyl]-2-methyl-3-methylidenehept-5-enoate

C25H42F2O4 — CID 54547291

IUPACpropyl 2-fluoro-7-[(1S,2R,5S)-2-fluoro-5-hydroxy-2-(3-hydroxyoctyl)cyclopentyl]-2-methyl-3-methylidenehept-5-enoate
SMILESC=C(CC=CC[C@H]1[C@@H](O)CC[C@]1(F)CCC(O)CCCCC)C(C)(F)C(=O)OCCC
InChIInChI=1S/C25H42F2O4/c1-5-7-8-12-20(28)14-16-25(27)17-15-22(29)21(25)13-10-9-11-19(3)24(4,26)23(30)31-18-6-2/h9-10,20-22,28-29H,3,5-8,11-18H2,1-2,4H3/t20?,21-,22-,24?,25+/m0/s1
InChIKeyZHKKLDAIEHNZGX-DZFYUVNBSA-N
MW444.60 g/mol
LogP5.76
Rot. Bonds15

About propyl 2-fluoro-7-[(1S,2R,5S)-2-fluoro-5-hydroxy-2-(3-hydroxyoctyl)cyclopentyl]-2-methyl-3-methylidenehept-5-enoate

propyl 2-fluoro-7-[(1S,2R,5S)-2-fluoro-5-hydroxy-2-(3-hydroxyoctyl)cyclopentyl]-2-methyl-3-methylidenehept-5-enoate (PubChem CID 54547291) has the molecular formula C25H42F2O4 and a molecular weight of 444.60 g/mol. Its IUPAC name is propyl 2-fluoro-7-[(1S,2R,5S)-2-fluoro-5-hydroxy-2-(3-hydroxyoctyl)cyclopentyl]-2-methyl-3-methylidenehept-5-enoate.

Molecular Properties

Compound Namepropyl 2-fluoro-7-[(1S,2R,5S)-2-fluoro-5-hydroxy-2-(3-hydroxyoctyl)cyclopentyl]-2-methyl-3-methylidenehept-5-enoate
PubChem CID54547291
Molecular FormulaC25H42F2O4
Molecular Weight444.60 g/mol
Exact Mass444.31
IUPAC Namepropyl 2-fluoro-7-[(1S,2R,5S)-2-fluoro-5-hydroxy-2-(3-hydroxyoctyl)cyclopentyl]-2-methyl-3-methylidenehept-5-enoate
SMILESC=C(CC=CC[C@H]1[C@@H](O)CC[C@]1(F)CCC(O)CCCCC)C(C)(F)C(=O)OCCC
InChIInChI=1S/C25H42F2O4/c1-5-7-8-12-20(28)14-16-25(27)17-15-22(29)21(25)13-10-9-11-19(3)24(4,26)23(30)31-18-6-2/h9-10,20-22,28-29H,3,5-8,11-18H2,1-2,4H3/t20?,21-,22-,24?,25+/m0/s1
InChIKeyZHKKLDAIEHNZGX-DZFYUVNBSA-N
XLogP5.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 propyl 2-fluoro-7-[(1S,2R,5S)-2-fluoro-5-hydroxy-2-(3-hydroxyoctyl)cyclopentyl]-2-methyl-3-methylidenehept-5-enoate?
The IUPAC name of propyl 2-fluoro-7-[(1S,2R,5S)-2-fluoro-5-hydroxy-2-(3-hydroxyoctyl)cyclopentyl]-2-methyl-3-methylidenehept-5-enoate (CID 54547291) is propyl 2-fluoro-7-[(1S,2R,5S)-2-fluoro-5-hydroxy-2-(3-hydroxyoctyl)cyclopentyl]-2-methyl-3-methylidenehept-5-enoate.
What is the SMILES notation for propyl 2-fluoro-7-[(1S,2R,5S)-2-fluoro-5-hydroxy-2-(3-hydroxyoctyl)cyclopentyl]-2-methyl-3-methylidenehept-5-enoate?
The canonical SMILES for propyl 2-fluoro-7-[(1S,2R,5S)-2-fluoro-5-hydroxy-2-(3-hydroxyoctyl)cyclopentyl]-2-methyl-3-methylidenehept-5-enoate is C=C(CC=CC[C@H]1[C@@H](O)CC[C@]1(F)CCC(O)CCCCC)C(C)(F)C(=O)OCCC.
What is the InChIKey of propyl 2-fluoro-7-[(1S,2R,5S)-2-fluoro-5-hydroxy-2-(3-hydroxyoctyl)cyclopentyl]-2-methyl-3-methylidenehept-5-enoate?
The InChIKey is ZHKKLDAIEHNZGX-DZFYUVNBSA-N. The full InChI is InChI=1S/C25H42F2O4/c1-5-7-8-12-20(28)14-16-25(27)17-15-22(29)21(25)13-10-9-11-19(3)24(4,26)23(30)31-18-6-2/h9-10,20-22,28-29H,3,5-8,11-18H2,1-2,4H3/t20?,21-,22-,24?,25+/m0/s1.
What are the key properties of propyl 2-fluoro-7-[(1S,2R,5S)-2-fluoro-5-hydroxy-2-(3-hydroxyoctyl)cyclopentyl]-2-methyl-3-methylidenehept-5-enoate?
propyl 2-fluoro-7-[(1S,2R,5S)-2-fluoro-5-hydroxy-2-(3-hydroxyoctyl)cyclopentyl]-2-methyl-3-methylidenehept-5-enoate has a molecular weight of 444.60 g/mol, XLogP of 5.76, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-fluoro-7-[(1S,2R,5S)-2-fluoro-5-hydroxy-2-(3-hydroxyoctyl)cyclopentyl]-2-methyl-3-methylidenehept-5-enoate is sourced from PubChem (CID 54547291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).