(6S,8R,11S)-3-fluoro-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one

C13H19FO3 — CID 10399485

IUPAC(6S,8R,11S)-3-fluoro-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]12OC=C(F)C(=O)O2
InChIInChI=1S/C13H19FO3/c1-8(2)10-5-4-9(3)6-13(10)16-7-11(14)12(15)17-13/h7-10H,4-6H2,1-3H3/t9-,10+,13+/m1/s1
InChIKeyWLRKUWBEZKFFBI-NRUUGDAUSA-N
MW242.29 g/mol
LogP3.16
Rot. Bonds1

About (6S,8R,11S)-3-fluoro-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one

(6S,8R,11S)-3-fluoro-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one (PubChem CID 10399485) has the molecular formula C13H19FO3 and a molecular weight of 242.29 g/mol. Its IUPAC name is (6S,8R,11S)-3-fluoro-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name(6S,8R,11S)-3-fluoro-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
PubChem CID10399485
Molecular FormulaC13H19FO3
Molecular Weight242.29 g/mol
Exact Mass242.13
IUPAC Name(6S,8R,11S)-3-fluoro-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]12OC=C(F)C(=O)O2
InChIInChI=1S/C13H19FO3/c1-8(2)10-5-4-9(3)6-13(10)16-7-11(14)12(15)17-13/h7-10H,4-6H2,1-3H3/t9-,10+,13+/m1/s1
InChIKeyWLRKUWBEZKFFBI-NRUUGDAUSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S,8R,11S)-3-fluoro-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S,8R,11S)-3-fluoro-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of (6S,8R,11S)-3-fluoro-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one (CID 10399485) is (6S,8R,11S)-3-fluoro-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for (6S,8R,11S)-3-fluoro-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for (6S,8R,11S)-3-fluoro-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one is CC(C)[C@@H]1CC[C@@H](C)C[C@@]12OC=C(F)C(=O)O2.
What is the InChIKey of (6S,8R,11S)-3-fluoro-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The InChIKey is WLRKUWBEZKFFBI-NRUUGDAUSA-N. The full InChI is InChI=1S/C13H19FO3/c1-8(2)10-5-4-9(3)6-13(10)16-7-11(14)12(15)17-13/h7-10H,4-6H2,1-3H3/t9-,10+,13+/m1/s1.
What are the key properties of (6S,8R,11S)-3-fluoro-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
(6S,8R,11S)-3-fluoro-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one has a molecular weight of 242.29 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,11S)-3-fluoro-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 10399485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).