propan-2-yl 7-[(1R,2S,3S,5S)-3-fluoro-2-(hydroxymethyl)-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C21H35FO5 — CID 67000636

IUPACpropan-2-yl 7-[(1R,2S,3S,5S)-3-fluoro-2-(hydroxymethyl)-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CC[C@@H]1[C@@H](CO)[C@@H](F)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C21H35FO5/c1-15(2)26-20(24)10-6-4-3-5-9-16-17(14-23)18(22)13-19(16)27-21-11-7-8-12-25-21/h3,5,15-19,21,23H,4,6-14H2,1-2H3/t16-,17-,18+,19+,21?/m1/s1
InChIKeyMLRRBKGINFORAI-REPAQJBLSA-N
MW386.50 g/mol
LogP3.93
Rot. Bonds10

About propan-2-yl 7-[(1R,2S,3S,5S)-3-fluoro-2-(hydroxymethyl)-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

propan-2-yl 7-[(1R,2S,3S,5S)-3-fluoro-2-(hydroxymethyl)-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 67000636) has the molecular formula C21H35FO5 and a molecular weight of 386.50 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2S,3S,5S)-3-fluoro-2-(hydroxymethyl)-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2S,3S,5S)-3-fluoro-2-(hydroxymethyl)-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID67000636
Molecular FormulaC21H35FO5
Molecular Weight386.50 g/mol
Exact Mass386.25
IUPAC Namepropan-2-yl 7-[(1R,2S,3S,5S)-3-fluoro-2-(hydroxymethyl)-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CC[C@@H]1[C@@H](CO)[C@@H](F)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C21H35FO5/c1-15(2)26-20(24)10-6-4-3-5-9-16-17(14-23)18(22)13-19(16)27-21-11-7-8-12-25-21/h3,5,15-19,21,23H,4,6-14H2,1-2H3/t16-,17-,18+,19+,21?/m1/s1
InChIKeyMLRRBKGINFORAI-REPAQJBLSA-N
XLogP3.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
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 propan-2-yl 7-[(1R,2S,3S,5S)-3-fluoro-2-(hydroxymethyl)-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[(1R,2S,3S,5S)-3-fluoro-2-(hydroxymethyl)-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 67000636) is propan-2-yl 7-[(1R,2S,3S,5S)-3-fluoro-2-(hydroxymethyl)-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2S,3S,5S)-3-fluoro-2-(hydroxymethyl)-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[(1R,2S,3S,5S)-3-fluoro-2-(hydroxymethyl)-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCCC=CC[C@@H]1[C@@H](CO)[C@@H](F)C[C@@H]1OC1CCCCO1.
What is the InChIKey of propan-2-yl 7-[(1R,2S,3S,5S)-3-fluoro-2-(hydroxymethyl)-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is MLRRBKGINFORAI-REPAQJBLSA-N. The full InChI is InChI=1S/C21H35FO5/c1-15(2)26-20(24)10-6-4-3-5-9-16-17(14-23)18(22)13-19(16)27-21-11-7-8-12-25-21/h3,5,15-19,21,23H,4,6-14H2,1-2H3/t16-,17-,18+,19+,21?/m1/s1.
What are the key properties of propan-2-yl 7-[(1R,2S,3S,5S)-3-fluoro-2-(hydroxymethyl)-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
propan-2-yl 7-[(1R,2S,3S,5S)-3-fluoro-2-(hydroxymethyl)-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 386.50 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,2S,3S,5S)-3-fluoro-2-(hydroxymethyl)-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 67000636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).