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

C21H33FO5 — CID 12073625

IUPACpropan-2-yl (Z)-7-[(1R,2S,3S,5S)-3-fluoro-2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](C=O)[C@@H](F)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C21H33FO5/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/h3,5,14-19,21H,4,6-13H2,1-2H3/b5-3-/t16-,17-,18+,19+,21?/m1/s1
InChIKeyAPRVACVBLIDAHO-GJHGIRJZSA-N
MW384.49 g/mol
LogP4.14
Rot. Bonds10

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

propan-2-yl (Z)-7-[(1R,2S,3S,5S)-3-fluoro-2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 12073625) has the molecular formula C21H33FO5 and a molecular weight of 384.49 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2S,3S,5S)-3-fluoro-2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2S,3S,5S)-3-fluoro-2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID12073625
Molecular FormulaC21H33FO5
Molecular Weight384.49 g/mol
Exact Mass384.23
IUPAC Namepropan-2-yl (Z)-7-[(1R,2S,3S,5S)-3-fluoro-2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](C=O)[C@@H](F)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C21H33FO5/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/h3,5,14-19,21H,4,6-13H2,1-2H3/b5-3-/t16-,17-,18+,19+,21?/m1/s1
InChIKeyAPRVACVBLIDAHO-GJHGIRJZSA-N
XLogP4.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (Z)-7-[(1R,2S,3S,5S)-3-fluoro-2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2S,3S,5S)-3-fluoro-2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 12073625) is propan-2-yl (Z)-7-[(1R,2S,3S,5S)-3-fluoro-2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2S,3S,5S)-3-fluoro-2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2S,3S,5S)-3-fluoro-2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](C=O)[C@@H](F)C[C@@H]1OC1CCCCO1.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2S,3S,5S)-3-fluoro-2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is APRVACVBLIDAHO-GJHGIRJZSA-N. The full InChI is InChI=1S/C21H33FO5/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/h3,5,14-19,21H,4,6-13H2,1-2H3/b5-3-/t16-,17-,18+,19+,21?/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2S,3S,5S)-3-fluoro-2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2S,3S,5S)-3-fluoro-2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 384.49 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2S,3S,5S)-3-fluoro-2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 12073625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).