methyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate

C21H37FO5 — CID 24843992

IUPACmethyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate
SMILESCCCCC[C@@H](O)CC[C@@]1(F)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H37FO5/c1-3-4-7-10-16(23)13-14-21(22)17(18(24)15-19(21)25)11-8-5-6-9-12-20(26)27-2/h5,8,16-19,23-25H,3-4,6-7,9-15H2,1-2H3/b8-5-/t16-,17+,18+,19-,21+/m1/s1
InChIKeyHQOJGQYUAGMIPU-FVFRQAGZSA-N
MW388.52 g/mol
LogP3.45
Rot. Bonds13

About methyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate (PubChem CID 24843992) has the molecular formula C21H37FO5 and a molecular weight of 388.52 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate
PubChem CID24843992
Molecular FormulaC21H37FO5
Molecular Weight388.52 g/mol
Exact Mass388.26
IUPAC Namemethyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate
SMILESCCCCC[C@@H](O)CC[C@@]1(F)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H37FO5/c1-3-4-7-10-16(23)13-14-21(22)17(18(24)15-19(21)25)11-8-5-6-9-12-20(26)27-2/h5,8,16-19,23-25H,3-4,6-7,9-15H2,1-2H3/b8-5-/t16-,17+,18+,19-,21+/m1/s1
InChIKeyHQOJGQYUAGMIPU-FVFRQAGZSA-N
XLogP3.45
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate (CID 24843992) is methyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate is CCCCC[C@@H](O)CC[C@@]1(F)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate?
The InChIKey is HQOJGQYUAGMIPU-FVFRQAGZSA-N. The full InChI is InChI=1S/C21H37FO5/c1-3-4-7-10-16(23)13-14-21(22)17(18(24)15-19(21)25)11-8-5-6-9-12-20(26)27-2/h5,8,16-19,23-25H,3-4,6-7,9-15H2,1-2H3/b8-5-/t16-,17+,18+,19-,21+/m1/s1.
What are the key properties of methyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate has a molecular weight of 388.52 g/mol, XLogP of 3.45, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 24843992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).