[(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate

C20H28O6 — CID 10248212

IUPAC[(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@H](/C=C/CCC[C@H](C)OC(=O)/C=C/[C@H]2OC(C)=O)C1
InChIInChI=1S/C20H28O6/c1-13-7-5-4-6-8-16-11-17(25-14(2)21)12-18(16)19(26-15(3)22)9-10-20(23)24-13/h6,8-10,13,16-19H,4-5,7,11-12H2,1-3H3/b8-6+,10-9+/t13-,16+,17-,18+,19+/m0/s1
InChIKeyILLPGJFSCLASDH-SVJSBHBHSA-N
MW364.44 g/mol
LogP3.10
Rot. Bonds2

About [(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate

[(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate (PubChem CID 10248212) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate
PubChem CID10248212
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@H](/C=C/CCC[C@H](C)OC(=O)/C=C/[C@H]2OC(C)=O)C1
InChIInChI=1S/C20H28O6/c1-13-7-5-4-6-8-16-11-17(25-14(2)21)12-18(16)19(26-15(3)22)9-10-20(23)24-13/h6,8-10,13,16-19H,4-5,7,11-12H2,1-3H3/b8-6+,10-9+/t13-,16+,17-,18+,19+/m0/s1
InChIKeyILLPGJFSCLASDH-SVJSBHBHSA-N
XLogP3.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate?
The IUPAC name of [(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate (CID 10248212) is [(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate.
What is the SMILES notation for [(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate?
The canonical SMILES for [(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2[C@H](/C=C/CCC[C@H](C)OC(=O)/C=C/[C@H]2OC(C)=O)C1.
What is the InChIKey of [(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate?
The InChIKey is ILLPGJFSCLASDH-SVJSBHBHSA-N. The full InChI is InChI=1S/C20H28O6/c1-13-7-5-4-6-8-16-11-17(25-14(2)21)12-18(16)19(26-15(3)22)9-10-20(23)24-13/h6,8-10,13,16-19H,4-5,7,11-12H2,1-3H3/b8-6+,10-9+/t13-,16+,17-,18+,19+/m0/s1.
What are the key properties of [(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate?
[(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate has a molecular weight of 364.44 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate is sourced from PubChem (CID 10248212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).