[(1R,3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-1-methoxy-6,12,12,15-tetramethyl-9,16-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecan-5-yl] acetate

C24H36O8 — CID 46201497

IUPAC[(1R,3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-1-methoxy-6,12,12,15-tetramethyl-9,16-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecan-5-yl] acetate
SMILESC=C[C@H]1OC(=O)C[C@@H]2O[C@@H](C[C@H](OC(C)=O)[C@H]2C)C[C@@]2(OC)O[C@H](C[C@@H](C)C2=O)C1(C)C
InChIInChI=1S/C24H36O8/c1-8-19-23(5,6)20-9-13(2)22(27)24(28-7,32-20)12-16-10-17(29-15(4)25)14(3)18(30-16)11-21(26)31-19/h8,13-14,16-20H,1,9-12H2,2-7H3/t13-,14-,16+,17+,18+,19-,20-,24-/m1/s1
InChIKeyGPULLYIJXJDVOF-IJDXIJLKSA-N
MW452.54 g/mol
LogP2.97
Rot. Bonds3

About [(1R,3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-1-methoxy-6,12,12,15-tetramethyl-9,16-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecan-5-yl] acetate

[(1R,3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-1-methoxy-6,12,12,15-tetramethyl-9,16-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecan-5-yl] acetate (PubChem CID 46201497) has the molecular formula C24H36O8 and a molecular weight of 452.54 g/mol. Its IUPAC name is [(1R,3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-1-methoxy-6,12,12,15-tetramethyl-9,16-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecan-5-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-1-methoxy-6,12,12,15-tetramethyl-9,16-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecan-5-yl] acetate
PubChem CID46201497
Molecular FormulaC24H36O8
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Name[(1R,3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-1-methoxy-6,12,12,15-tetramethyl-9,16-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecan-5-yl] acetate
SMILESC=C[C@H]1OC(=O)C[C@@H]2O[C@@H](C[C@H](OC(C)=O)[C@H]2C)C[C@@]2(OC)O[C@H](C[C@@H](C)C2=O)C1(C)C
InChIInChI=1S/C24H36O8/c1-8-19-23(5,6)20-9-13(2)22(27)24(28-7,32-20)12-16-10-17(29-15(4)25)14(3)18(30-16)11-21(26)31-19/h8,13-14,16-20H,1,9-12H2,2-7H3/t13-,14-,16+,17+,18+,19-,20-,24-/m1/s1
InChIKeyGPULLYIJXJDVOF-IJDXIJLKSA-N
XLogP2.97
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-1-methoxy-6,12,12,15-tetramethyl-9,16-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecan-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-1-methoxy-6,12,12,15-tetramethyl-9,16-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecan-5-yl] acetate?
The IUPAC name of [(1R,3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-1-methoxy-6,12,12,15-tetramethyl-9,16-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecan-5-yl] acetate (CID 46201497) is [(1R,3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-1-methoxy-6,12,12,15-tetramethyl-9,16-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecan-5-yl] acetate.
What is the SMILES notation for [(1R,3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-1-methoxy-6,12,12,15-tetramethyl-9,16-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecan-5-yl] acetate?
The canonical SMILES for [(1R,3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-1-methoxy-6,12,12,15-tetramethyl-9,16-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecan-5-yl] acetate is C=C[C@H]1OC(=O)C[C@@H]2O[C@@H](C[C@H](OC(C)=O)[C@H]2C)C[C@@]2(OC)O[C@H](C[C@@H](C)C2=O)C1(C)C.
What is the InChIKey of [(1R,3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-1-methoxy-6,12,12,15-tetramethyl-9,16-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecan-5-yl] acetate?
The InChIKey is GPULLYIJXJDVOF-IJDXIJLKSA-N. The full InChI is InChI=1S/C24H36O8/c1-8-19-23(5,6)20-9-13(2)22(27)24(28-7,32-20)12-16-10-17(29-15(4)25)14(3)18(30-16)11-21(26)31-19/h8,13-14,16-20H,1,9-12H2,2-7H3/t13-,14-,16+,17+,18+,19-,20-,24-/m1/s1.
What are the key properties of [(1R,3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-1-methoxy-6,12,12,15-tetramethyl-9,16-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecan-5-yl] acetate?
[(1R,3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-1-methoxy-6,12,12,15-tetramethyl-9,16-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecan-5-yl] acetate has a molecular weight of 452.54 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-1-methoxy-6,12,12,15-tetramethyl-9,16-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecan-5-yl] acetate is sourced from PubChem (CID 46201497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).