(1S,2S,10S,11S,14S,15R,17S)-14-ethyl-5-fluoro-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene

C21H29FO — CID 88774314

IUPAC(1S,2S,10S,11S,14S,15R,17S)-14-ethyl-5-fluoro-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene
SMILESCC[C@H]1CC[C@H]2[C@@H]3CCC4=CC(F)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]12C
InChIInChI=1S/C21H29FO/c1-4-13-5-7-16-17-8-6-14-11-15(22)9-10-20(14,3)21(17)18(23-21)12-19(13,16)2/h9-11,13,15-18H,4-8,12H2,1-3H3/t13-,15?,16-,17-,18-,19+,20-,21+/m0/s1
InChIKeyXFZPLMBGQXBZFT-CQMIYTKKSA-N
MW316.46 g/mol
LogP5.22
Rot. Bonds1

About (1S,2S,10S,11S,14S,15R,17S)-14-ethyl-5-fluoro-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene

(1S,2S,10S,11S,14S,15R,17S)-14-ethyl-5-fluoro-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene (PubChem CID 88774314) has the molecular formula C21H29FO and a molecular weight of 316.46 g/mol. Its IUPAC name is (1S,2S,10S,11S,14S,15R,17S)-14-ethyl-5-fluoro-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene.

Molecular Properties

Compound Name(1S,2S,10S,11S,14S,15R,17S)-14-ethyl-5-fluoro-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene
PubChem CID88774314
Molecular FormulaC21H29FO
Molecular Weight316.46 g/mol
Exact Mass316.22
IUPAC Name(1S,2S,10S,11S,14S,15R,17S)-14-ethyl-5-fluoro-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene
SMILESCC[C@H]1CC[C@H]2[C@@H]3CCC4=CC(F)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]12C
InChIInChI=1S/C21H29FO/c1-4-13-5-7-16-17-8-6-14-11-15(22)9-10-20(14,3)21(17)18(23-21)12-19(13,16)2/h9-11,13,15-18H,4-8,12H2,1-3H3/t13-,15?,16-,17-,18-,19+,20-,21+/m0/s1
InChIKeyXFZPLMBGQXBZFT-CQMIYTKKSA-N
XLogP5.22
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,10S,11S,14S,15R,17S)-14-ethyl-5-fluoro-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,11S,14S,15R,17S)-14-ethyl-5-fluoro-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene?
The IUPAC name of (1S,2S,10S,11S,14S,15R,17S)-14-ethyl-5-fluoro-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene (CID 88774314) is (1S,2S,10S,11S,14S,15R,17S)-14-ethyl-5-fluoro-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene.
What is the SMILES notation for (1S,2S,10S,11S,14S,15R,17S)-14-ethyl-5-fluoro-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene?
The canonical SMILES for (1S,2S,10S,11S,14S,15R,17S)-14-ethyl-5-fluoro-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene is CC[C@H]1CC[C@H]2[C@@H]3CCC4=CC(F)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]12C.
What is the InChIKey of (1S,2S,10S,11S,14S,15R,17S)-14-ethyl-5-fluoro-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene?
The InChIKey is XFZPLMBGQXBZFT-CQMIYTKKSA-N. The full InChI is InChI=1S/C21H29FO/c1-4-13-5-7-16-17-8-6-14-11-15(22)9-10-20(14,3)21(17)18(23-21)12-19(13,16)2/h9-11,13,15-18H,4-8,12H2,1-3H3/t13-,15?,16-,17-,18-,19+,20-,21+/m0/s1.
What are the key properties of (1S,2S,10S,11S,14S,15R,17S)-14-ethyl-5-fluoro-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene?
(1S,2S,10S,11S,14S,15R,17S)-14-ethyl-5-fluoro-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene has a molecular weight of 316.46 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,11S,14S,15R,17S)-14-ethyl-5-fluoro-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene is sourced from PubChem (CID 88774314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).