[(8E,12E)-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl]methyl acetate

C22H30O5 — CID 5359032

IUPAC[(8E,12E)-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl]methyl acetate
SMILESC=C1C(=O)OC2C/C(C)=C/CC/C(C)=C/CCC3(COC(C)=O)OC3CC12
InChIInChI=1S/C22H30O5/c1-14-7-5-8-15(2)11-19-18(16(3)21(24)26-19)12-20-22(27-20,10-6-9-14)13-25-17(4)23/h8-9,18-20H,3,5-7,10-13H2,1-2,4H3/b14-9+,15-8+
InChIKeyFZPXORVKUGLVCP-LPSKSUNQSA-N
MW374.48 g/mol
LogP4.03
Rot. Bonds2

About [(8E,12E)-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl]methyl acetate

[(8E,12E)-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl]methyl acetate (PubChem CID 5359032) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(8E,12E)-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl]methyl acetate.

Molecular Properties

Compound Name[(8E,12E)-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl]methyl acetate
PubChem CID5359032
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(8E,12E)-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl]methyl acetate
SMILESC=C1C(=O)OC2C/C(C)=C/CC/C(C)=C/CCC3(COC(C)=O)OC3CC12
InChIInChI=1S/C22H30O5/c1-14-7-5-8-15(2)11-19-18(16(3)21(24)26-19)12-20-22(27-20,10-6-9-14)13-25-17(4)23/h8-9,18-20H,3,5-7,10-13H2,1-2,4H3/b14-9+,15-8+
InChIKeyFZPXORVKUGLVCP-LPSKSUNQSA-N
XLogP4.03
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.03
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 [(8E,12E)-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl]methyl acetate?
The IUPAC name of [(8E,12E)-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl]methyl acetate (CID 5359032) is [(8E,12E)-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl]methyl acetate.
What is the SMILES notation for [(8E,12E)-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl]methyl acetate?
The canonical SMILES for [(8E,12E)-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl]methyl acetate is C=C1C(=O)OC2C/C(C)=C/CC/C(C)=C/CCC3(COC(C)=O)OC3CC12.
What is the InChIKey of [(8E,12E)-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl]methyl acetate?
The InChIKey is FZPXORVKUGLVCP-LPSKSUNQSA-N. The full InChI is InChI=1S/C22H30O5/c1-14-7-5-8-15(2)11-19-18(16(3)21(24)26-19)12-20-22(27-20,10-6-9-14)13-25-17(4)23/h8-9,18-20H,3,5-7,10-13H2,1-2,4H3/b14-9+,15-8+.
What are the key properties of [(8E,12E)-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl]methyl acetate?
[(8E,12E)-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl]methyl acetate has a molecular weight of 374.48 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E,12E)-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl]methyl acetate is sourced from PubChem (CID 5359032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).