(1R,2R,3S,6R,7S,8S,9R,13S)-9-fluoro-11,14-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one

C13H13FO3 — CID 23730905

IUPAC(1R,2R,3S,6R,7S,8S,9R,13S)-9-fluoro-11,14-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one
SMILESO=C1OC[C@H]2[C@@H]3O[C@@H]([C@@H]4[C@H]3[C@@H]3C=C[C@H]4C3)[C@@]12F
InChIInChI=1S/C13H13FO3/c14-13-7(4-16-12(13)15)10-8-5-1-2-6(3-5)9(8)11(13)17-10/h1-2,5-11H,3-4H2/t5-,6+,7+,8-,9+,10+,11+,13-/m1/s1
InChIKeyBYWUFTMPZFFFLE-RFDCCQRKSA-N
MW236.24 g/mol
LogP1.09
Rot. Bonds

About (1R,2R,3S,6R,7S,8S,9R,13S)-9-fluoro-11,14-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one

(1R,2R,3S,6R,7S,8S,9R,13S)-9-fluoro-11,14-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one (PubChem CID 23730905) has the molecular formula C13H13FO3 and a molecular weight of 236.24 g/mol. Its IUPAC name is (1R,2R,3S,6R,7S,8S,9R,13S)-9-fluoro-11,14-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one.

Molecular Properties

Compound Name(1R,2R,3S,6R,7S,8S,9R,13S)-9-fluoro-11,14-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one
PubChem CID23730905
Molecular FormulaC13H13FO3
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Name(1R,2R,3S,6R,7S,8S,9R,13S)-9-fluoro-11,14-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one
SMILESO=C1OC[C@H]2[C@@H]3O[C@@H]([C@@H]4[C@H]3[C@@H]3C=C[C@H]4C3)[C@@]12F
InChIInChI=1S/C13H13FO3/c14-13-7(4-16-12(13)15)10-8-5-1-2-6(3-5)9(8)11(13)17-10/h1-2,5-11H,3-4H2/t5-,6+,7+,8-,9+,10+,11+,13-/m1/s1
InChIKeyBYWUFTMPZFFFLE-RFDCCQRKSA-N
XLogP1.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,6R,7S,8S,9R,13S)-9-fluoro-11,14-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6R,7S,8S,9R,13S)-9-fluoro-11,14-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one?
The IUPAC name of (1R,2R,3S,6R,7S,8S,9R,13S)-9-fluoro-11,14-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one (CID 23730905) is (1R,2R,3S,6R,7S,8S,9R,13S)-9-fluoro-11,14-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one.
What is the SMILES notation for (1R,2R,3S,6R,7S,8S,9R,13S)-9-fluoro-11,14-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one?
The canonical SMILES for (1R,2R,3S,6R,7S,8S,9R,13S)-9-fluoro-11,14-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one is O=C1OC[C@H]2[C@@H]3O[C@@H]([C@@H]4[C@H]3[C@@H]3C=C[C@H]4C3)[C@@]12F.
What is the InChIKey of (1R,2R,3S,6R,7S,8S,9R,13S)-9-fluoro-11,14-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one?
The InChIKey is BYWUFTMPZFFFLE-RFDCCQRKSA-N. The full InChI is InChI=1S/C13H13FO3/c14-13-7(4-16-12(13)15)10-8-5-1-2-6(3-5)9(8)11(13)17-10/h1-2,5-11H,3-4H2/t5-,6+,7+,8-,9+,10+,11+,13-/m1/s1.
What are the key properties of (1R,2R,3S,6R,7S,8S,9R,13S)-9-fluoro-11,14-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one?
(1R,2R,3S,6R,7S,8S,9R,13S)-9-fluoro-11,14-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one has a molecular weight of 236.24 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6R,7S,8S,9R,13S)-9-fluoro-11,14-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one is sourced from PubChem (CID 23730905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).