(4R,7R,9S,11S)-9-fluoro-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

C11H13FO3 — CID 118369937

IUPAC(4R,7R,9S,11S)-9-fluoro-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESC[C@@]1(F)C=C2C(=O)O[C@@H]3CC[C@H](C1)[C@]23O
InChIInChI=1S/C11H13FO3/c1-10(12)4-6-2-3-8-11(6,14)7(5-10)9(13)15-8/h5-6,8,14H,2-4H2,1H3/t6-,8-,10+,11+/m1/s1
InChIKeyIDLOEMQQKJMAFW-OYYDVUBZSA-N
MW212.22 g/mol
LogP1.11
Rot. Bonds

About (4R,7R,9S,11S)-9-fluoro-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

(4R,7R,9S,11S)-9-fluoro-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (PubChem CID 118369937) has the molecular formula C11H13FO3 and a molecular weight of 212.22 g/mol. Its IUPAC name is (4R,7R,9S,11S)-9-fluoro-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.

Molecular Properties

Compound Name(4R,7R,9S,11S)-9-fluoro-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
PubChem CID118369937
Molecular FormulaC11H13FO3
Molecular Weight212.22 g/mol
Exact Mass212.08
IUPAC Name(4R,7R,9S,11S)-9-fluoro-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESC[C@@]1(F)C=C2C(=O)O[C@@H]3CC[C@H](C1)[C@]23O
InChIInChI=1S/C11H13FO3/c1-10(12)4-6-2-3-8-11(6,14)7(5-10)9(13)15-8/h5-6,8,14H,2-4H2,1H3/t6-,8-,10+,11+/m1/s1
InChIKeyIDLOEMQQKJMAFW-OYYDVUBZSA-N
XLogP1.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,9S,11S)-9-fluoro-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The IUPAC name of (4R,7R,9S,11S)-9-fluoro-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (CID 118369937) is (4R,7R,9S,11S)-9-fluoro-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.
What is the SMILES notation for (4R,7R,9S,11S)-9-fluoro-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The canonical SMILES for (4R,7R,9S,11S)-9-fluoro-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is C[C@@]1(F)C=C2C(=O)O[C@@H]3CC[C@H](C1)[C@]23O.
What is the InChIKey of (4R,7R,9S,11S)-9-fluoro-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The InChIKey is IDLOEMQQKJMAFW-OYYDVUBZSA-N. The full InChI is InChI=1S/C11H13FO3/c1-10(12)4-6-2-3-8-11(6,14)7(5-10)9(13)15-8/h5-6,8,14H,2-4H2,1H3/t6-,8-,10+,11+/m1/s1.
What are the key properties of (4R,7R,9S,11S)-9-fluoro-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
(4R,7R,9S,11S)-9-fluoro-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one has a molecular weight of 212.22 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,9S,11S)-9-fluoro-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is sourced from PubChem (CID 118369937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).