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

C17H22F2O3 — CID 57135345

IUPAC(4S,7S)-4-fluoro-7-[(4'S)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one
SMILESC=CC(=O)[C@@H](F)CC[C@H](C)C1(F)C2C=C[C@H]1C1(C2)OCCO1
InChIInChI=1S/C17H22F2O3/c1-3-14(20)13(18)6-4-11(2)17(19)12-5-7-15(17)16(10-12)21-8-9-22-16/h3,5,7,11-13,15H,1,4,6,8-10H2,2H3/t11-,12?,13-,15-,17?/m0/s1
InChIKeyZHQZJOARBHAQFA-NLRZMLPPSA-N
MW312.36 g/mol
LogP3.15
Rot. Bonds6

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

(4S,7S)-4-fluoro-7-[(4'S)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one (PubChem CID 57135345) has the molecular formula C17H22F2O3 and a molecular weight of 312.36 g/mol. Its IUPAC name is (4S,7S)-4-fluoro-7-[(4'S)-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,7S)-4-fluoro-7-[(4'S)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one
PubChem CID57135345
Molecular FormulaC17H22F2O3
Molecular Weight312.36 g/mol
Exact Mass312.15
IUPAC Name(4S,7S)-4-fluoro-7-[(4'S)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one
SMILESC=CC(=O)[C@@H](F)CC[C@H](C)C1(F)C2C=C[C@H]1C1(C2)OCCO1
InChIInChI=1S/C17H22F2O3/c1-3-14(20)13(18)6-4-11(2)17(19)12-5-7-15(17)16(10-12)21-8-9-22-16/h3,5,7,11-13,15H,1,4,6,8-10H2,2H3/t11-,12?,13-,15-,17?/m0/s1
InChIKeyZHQZJOARBHAQFA-NLRZMLPPSA-N
XLogP3.15
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 ≤ 53.15
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,7S)-4-fluoro-7-[(4'S)-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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Related Compounds

(3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
CID 90681904
(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
(4R)-4-fluoro-1-[(4'S,7'S)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one
CID 88645067
(3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
CID 135020109
(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one
CID 68744252
(4S,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one
CID 90350376
(3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one
CID 10977437
(3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one
CID 11831026
1-[(1S,2R,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 21669622
1-[(1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 21669623
1-[(1R,2S,3S,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 21669624
1-[(1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 21669625

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-fluoro-7-[(4'S)-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,7S)-4-fluoro-7-[(4'S)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one (CID 57135345) is (4S,7S)-4-fluoro-7-[(4'S)-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,7S)-4-fluoro-7-[(4'S)-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,7S)-4-fluoro-7-[(4'S)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one is C=CC(=O)[C@@H](F)CC[C@H](C)C1(F)C2C=C[C@H]1C1(C2)OCCO1.
What is the InChIKey of (4S,7S)-4-fluoro-7-[(4'S)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one?
The InChIKey is ZHQZJOARBHAQFA-NLRZMLPPSA-N. The full InChI is InChI=1S/C17H22F2O3/c1-3-14(20)13(18)6-4-11(2)17(19)12-5-7-15(17)16(10-12)21-8-9-22-16/h3,5,7,11-13,15H,1,4,6,8-10H2,2H3/t11-,12?,13-,15-,17?/m0/s1.
What are the key properties of (4S,7S)-4-fluoro-7-[(4'S)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one?
(4S,7S)-4-fluoro-7-[(4'S)-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 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-fluoro-7-[(4'S)-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 57135345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).