[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-(5-fluoro-2,4-dioxo-3-propylpyrimidin-1-yl)acetate

C24H29FN2O7 — CID 155534077

IUPAC[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-(5-fluoro-2,4-dioxo-3-propylpyrimidin-1-yl)acetate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)Cn1cc(F)c(=O)n(CCC)c1=O)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C24H29FN2O7/c1-4-10-27-21(29)17(25)11-26(23(27)31)12-18(28)32-13-15-6-5-9-24(3)20(34-24)19-16(8-7-15)14(2)22(30)33-19/h6,11,16,19-20H,2,4-5,7-10,12-13H2,1,3H3/b15-6+/t16-,19-,20-,24+/m0/s1
InChIKeyKFYNWLATSBTQIS-OPXDBTQMSA-N
MW476.50 g/mol
LogP1.86
Rot. Bonds6

About [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-(5-fluoro-2,4-dioxo-3-propylpyrimidin-1-yl)acetate

[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-(5-fluoro-2,4-dioxo-3-propylpyrimidin-1-yl)acetate (PubChem CID 155534077) has the molecular formula C24H29FN2O7 and a molecular weight of 476.50 g/mol. Its IUPAC name is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-(5-fluoro-2,4-dioxo-3-propylpyrimidin-1-yl)acetate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-(5-fluoro-2,4-dioxo-3-propylpyrimidin-1-yl)acetate
PubChem CID155534077
Molecular FormulaC24H29FN2O7
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-(5-fluoro-2,4-dioxo-3-propylpyrimidin-1-yl)acetate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)Cn1cc(F)c(=O)n(CCC)c1=O)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C24H29FN2O7/c1-4-10-27-21(29)17(25)11-26(23(27)31)12-18(28)32-13-15-6-5-9-24(3)20(34-24)19-16(8-7-15)14(2)22(30)33-19/h6,11,16,19-20H,2,4-5,7-10,12-13H2,1,3H3/b15-6+/t16-,19-,20-,24+/m0/s1
InChIKeyKFYNWLATSBTQIS-OPXDBTQMSA-N
XLogP1.86
TPSA109.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-(5-fluoro-2,4-dioxo-3-propylpyrimidin-1-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-(5-fluoro-2,4-dioxo-3-propylpyrimidin-1-yl)acetate?
The IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-(5-fluoro-2,4-dioxo-3-propylpyrimidin-1-yl)acetate (CID 155534077) is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-(5-fluoro-2,4-dioxo-3-propylpyrimidin-1-yl)acetate.
What is the SMILES notation for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-(5-fluoro-2,4-dioxo-3-propylpyrimidin-1-yl)acetate?
The canonical SMILES for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-(5-fluoro-2,4-dioxo-3-propylpyrimidin-1-yl)acetate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)Cn1cc(F)c(=O)n(CCC)c1=O)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-(5-fluoro-2,4-dioxo-3-propylpyrimidin-1-yl)acetate?
The InChIKey is KFYNWLATSBTQIS-OPXDBTQMSA-N. The full InChI is InChI=1S/C24H29FN2O7/c1-4-10-27-21(29)17(25)11-26(23(27)31)12-18(28)32-13-15-6-5-9-24(3)20(34-24)19-16(8-7-15)14(2)22(30)33-19/h6,11,16,19-20H,2,4-5,7-10,12-13H2,1,3H3/b15-6+/t16-,19-,20-,24+/m0/s1.
What are the key properties of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-(5-fluoro-2,4-dioxo-3-propylpyrimidin-1-yl)acetate?
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-(5-fluoro-2,4-dioxo-3-propylpyrimidin-1-yl)acetate has a molecular weight of 476.50 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-(5-fluoro-2,4-dioxo-3-propylpyrimidin-1-yl)acetate is sourced from PubChem (CID 155534077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).