(4S)-4-fluoro-1-[(4'S,7'R)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one

C17H22F2O3 — CID 88644327

IUPAC(4S)-4-fluoro-1-[(4'S,7'R)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one
SMILESCCCC[C@H](F)C(=O)C=C[C@@]1(F)C2C=C[C@H]1C1(C2)OCCO1
InChIInChI=1S/C17H22F2O3/c1-2-3-4-13(18)14(20)7-8-16(19)12-5-6-15(16)17(11-12)21-9-10-22-17/h5-8,12-13,15H,2-4,9-11H2,1H3/t12?,13-,15+,16+/m0/s1
InChIKeyZFXHMYLEAGLPRL-CCQOOCRRSA-N
MW312.36 g/mol
LogP3.30
Rot. Bonds6

About (4S)-4-fluoro-1-[(4'S,7'R)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one

(4S)-4-fluoro-1-[(4'S,7'R)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one (PubChem CID 88644327) has the molecular formula C17H22F2O3 and a molecular weight of 312.36 g/mol. Its IUPAC name is (4S)-4-fluoro-1-[(4'S,7'R)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one.

Molecular Properties

Compound Name(4S)-4-fluoro-1-[(4'S,7'R)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one
PubChem CID88644327
Molecular FormulaC17H22F2O3
Molecular Weight312.36 g/mol
Exact Mass312.15
IUPAC Name(4S)-4-fluoro-1-[(4'S,7'R)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one
SMILESCCCC[C@H](F)C(=O)C=C[C@@]1(F)C2C=C[C@H]1C1(C2)OCCO1
InChIInChI=1S/C17H22F2O3/c1-2-3-4-13(18)14(20)7-8-16(19)12-5-6-15(16)17(11-12)21-9-10-22-17/h5-8,12-13,15H,2-4,9-11H2,1H3/t12?,13-,15+,16+/m0/s1
InChIKeyZFXHMYLEAGLPRL-CCQOOCRRSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-4-fluoro-1-[(4'S,7'R)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-fluoro-1-[(4'S,7'R)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one?
The IUPAC name of (4S)-4-fluoro-1-[(4'S,7'R)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one (CID 88644327) is (4S)-4-fluoro-1-[(4'S,7'R)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one.
What is the SMILES notation for (4S)-4-fluoro-1-[(4'S,7'R)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one?
The canonical SMILES for (4S)-4-fluoro-1-[(4'S,7'R)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one is CCCC[C@H](F)C(=O)C=C[C@@]1(F)C2C=C[C@H]1C1(C2)OCCO1.
What is the InChIKey of (4S)-4-fluoro-1-[(4'S,7'R)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one?
The InChIKey is ZFXHMYLEAGLPRL-CCQOOCRRSA-N. The full InChI is InChI=1S/C17H22F2O3/c1-2-3-4-13(18)14(20)7-8-16(19)12-5-6-15(16)17(11-12)21-9-10-22-17/h5-8,12-13,15H,2-4,9-11H2,1H3/t12?,13-,15+,16+/m0/s1.
What are the key properties of (4S)-4-fluoro-1-[(4'S,7'R)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one?
(4S)-4-fluoro-1-[(4'S,7'R)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one has a molecular weight of 312.36 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-fluoro-1-[(4'S,7'R)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one is sourced from PubChem (CID 88644327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).