[(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 acetate

C17H22O5 — CID 118248629

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 acetate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(C)=O)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C17H22O5/c1-10-13-7-6-12(9-20-11(2)18)5-4-8-17(3)15(22-17)14(13)21-16(10)19/h5,13-15H,1,4,6-9H2,2-3H3/b12-5+/t13-,14-,15-,17+/m0/s1
InChIKeyYVMGIESRUCPLHF-WSLMXYFXSA-N
MW306.36 g/mol
LogP2.31
Rot. Bonds2

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 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 acetate (PubChem CID 118248629) has the molecular formula C17H22O5 and a molecular weight of 306.36 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 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 acetate
PubChem CID118248629
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
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 acetate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(C)=O)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C17H22O5/c1-10-13-7-6-12(9-20-11(2)18)5-4-8-17(3)15(22-17)14(13)21-16(10)19/h5,13-15H,1,4,6-9H2,2-3H3/b12-5+/t13-,14-,15-,17+/m0/s1
InChIKeyYVMGIESRUCPLHF-WSLMXYFXSA-N
XLogP2.31
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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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 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 acetate (CID 118248629) 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 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 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 acetate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(C)=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 acetate?
The InChIKey is YVMGIESRUCPLHF-WSLMXYFXSA-N. The full InChI is InChI=1S/C17H22O5/c1-10-13-7-6-12(9-20-11(2)18)5-4-8-17(3)15(22-17)14(13)21-16(10)19/h5,13-15H,1,4,6-9H2,2-3H3/b12-5+/t13-,14-,15-,17+/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 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 acetate has a molecular weight of 306.36 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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 acetate is sourced from PubChem (CID 118248629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).