(4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) 2-methylbut-2-enoate

C20H26O5 — CID 162929563

IUPAC(4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C=C(C)CCC23OC(=O)C(C)C2CC(=O)C13C
InChIInChI=1S/C20H26O5/c1-6-12(3)17(22)24-16-9-11(2)7-8-20-14(13(4)18(23)25-20)10-15(21)19(16,20)5/h6,9,13-14,16H,7-8,10H2,1-5H3
InChIKeyMIWNUTHZJAYQQU-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.13
Rot. Bonds2

About (4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) 2-methylbut-2-enoate

(4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) 2-methylbut-2-enoate (PubChem CID 162929563) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) 2-methylbut-2-enoate
PubChem CID162929563
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C=C(C)CCC23OC(=O)C(C)C2CC(=O)C13C
InChIInChI=1S/C20H26O5/c1-6-12(3)17(22)24-16-9-11(2)7-8-20-14(13(4)18(23)25-20)10-15(21)19(16,20)5/h6,9,13-14,16H,7-8,10H2,1-5H3
InChIKeyMIWNUTHZJAYQQU-UHFFFAOYSA-N
XLogP3.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.13
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'}

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Frequently Asked Questions

What is the IUPAC name of (4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) 2-methylbut-2-enoate?
The IUPAC name of (4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) 2-methylbut-2-enoate (CID 162929563) is (4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) 2-methylbut-2-enoate?
The canonical SMILES for (4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C=C(C)CCC23OC(=O)C(C)C2CC(=O)C13C.
What is the InChIKey of (4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) 2-methylbut-2-enoate?
The InChIKey is MIWNUTHZJAYQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-6-12(3)17(22)24-16-9-11(2)7-8-20-14(13(4)18(23)25-20)10-15(21)19(16,20)5/h6,9,13-14,16H,7-8,10H2,1-5H3.
What are the key properties of (4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) 2-methylbut-2-enoate?
(4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) 2-methylbut-2-enoate has a molecular weight of 346.42 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 162929563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).