(1S,2R,5S,6R,7R,10S)-14-fluoro-15-iodo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione

C14H14FIO3 — CID 139093165

IUPAC(1S,2R,5S,6R,7R,10S)-14-fluoro-15-iodo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione
SMILESO=C1OC(=O)[C@]23[C@@H]4CC[C@@H](C4F)[C@]12[C@@H]1CC[C@H]3C1I
InChIInChI=1S/C14H14FIO3/c15-9-5-1-2-6(9)14-8-4-3-7(10(8)16)13(5,14)11(17)19-12(14)18/h5-10H,1-4H2/t5-,6+,7+,8-,9?,10?,13-,14+
InChIKeyMUCAMJQVMUVDAI-ZNDRGIDRSA-N
MW376.17 g/mol
LogP2.26
Rot. Bonds

About (1S,2R,5S,6R,7R,10S)-14-fluoro-15-iodo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione

(1S,2R,5S,6R,7R,10S)-14-fluoro-15-iodo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione (PubChem CID 139093165) has the molecular formula C14H14FIO3 and a molecular weight of 376.17 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R,10S)-14-fluoro-15-iodo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione.

Molecular Properties

Compound Name(1S,2R,5S,6R,7R,10S)-14-fluoro-15-iodo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione
PubChem CID139093165
Molecular FormulaC14H14FIO3
Molecular Weight376.17 g/mol
Exact Mass376.00
IUPAC Name(1S,2R,5S,6R,7R,10S)-14-fluoro-15-iodo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione
SMILESO=C1OC(=O)[C@]23[C@@H]4CC[C@@H](C4F)[C@]12[C@@H]1CC[C@H]3C1I
InChIInChI=1S/C14H14FIO3/c15-9-5-1-2-6(9)14-8-4-3-7(10(8)16)13(5,14)11(17)19-12(14)18/h5-10H,1-4H2/t5-,6+,7+,8-,9?,10?,13-,14+
InChIKeyMUCAMJQVMUVDAI-ZNDRGIDRSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.17
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,7R,10S)-14-fluoro-15-iodo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione?
The IUPAC name of (1S,2R,5S,6R,7R,10S)-14-fluoro-15-iodo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione (CID 139093165) is (1S,2R,5S,6R,7R,10S)-14-fluoro-15-iodo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione.
What is the SMILES notation for (1S,2R,5S,6R,7R,10S)-14-fluoro-15-iodo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione?
The canonical SMILES for (1S,2R,5S,6R,7R,10S)-14-fluoro-15-iodo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione is O=C1OC(=O)[C@]23[C@@H]4CC[C@@H](C4F)[C@]12[C@@H]1CC[C@H]3C1I.
What is the InChIKey of (1S,2R,5S,6R,7R,10S)-14-fluoro-15-iodo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione?
The InChIKey is MUCAMJQVMUVDAI-ZNDRGIDRSA-N. The full InChI is InChI=1S/C14H14FIO3/c15-9-5-1-2-6(9)14-8-4-3-7(10(8)16)13(5,14)11(17)19-12(14)18/h5-10H,1-4H2/t5-,6+,7+,8-,9?,10?,13-,14+.
What are the key properties of (1S,2R,5S,6R,7R,10S)-14-fluoro-15-iodo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione?
(1S,2R,5S,6R,7R,10S)-14-fluoro-15-iodo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione has a molecular weight of 376.17 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,7R,10S)-14-fluoro-15-iodo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione is sourced from PubChem (CID 139093165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).