methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate

C21H32O5 — CID 78384817

IUPACmethyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate
SMILESC=CC1(C)CC2OC(=O)CC3(C)C2C(C)(CCC3C(C)(C)C(=O)OC)O1
InChIInChI=1S/C21H32O5/c1-8-19(4)11-13-16-20(5,12-15(22)25-13)14(9-10-21(16,6)26-19)18(2,3)17(23)24-7/h8,13-14,16H,1,9-12H2,2-7H3
InChIKeySJYXNXQXSGXBCQ-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.66
Rot. Bonds3

About methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate

methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate (PubChem CID 78384817) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate
PubChem CID78384817
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Namemethyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate
SMILESC=CC1(C)CC2OC(=O)CC3(C)C2C(C)(CCC3C(C)(C)C(=O)OC)O1
InChIInChI=1S/C21H32O5/c1-8-19(4)11-13-16-20(5,12-15(22)25-13)14(9-10-21(16,6)26-19)18(2,3)17(23)24-7/h8,13-14,16H,1,9-12H2,2-7H3
InChIKeySJYXNXQXSGXBCQ-UHFFFAOYSA-N
XLogP3.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate?
The IUPAC name of methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate (CID 78384817) is methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate is C=CC1(C)CC2OC(=O)CC3(C)C2C(C)(CCC3C(C)(C)C(=O)OC)O1.
What is the InChIKey of methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate?
The InChIKey is SJYXNXQXSGXBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-8-19(4)11-13-16-20(5,12-15(22)25-13)14(9-10-21(16,6)26-19)18(2,3)17(23)24-7/h8,13-14,16H,1,9-12H2,2-7H3.
What are the key properties of methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate?
methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate has a molecular weight of 364.48 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate is sourced from PubChem (CID 78384817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).