[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate

C22H28O5 — CID 166627003

IUPAC[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
SMILESC=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)C(=O)CCC(C)(C)[C@H]1C[C@H]2OC(C)=O
InChIInChI=1S/C22H28O5/c1-12-14-6-7-18(24)22(5)17(21(3,4)9-8-19(22)25)11-16(27-13(2)23)15(10-14)20(12)26/h10,14,16-17H,1,6-9,11H2,2-5H3/t14-,16-,17-,22-/m1/s1
InChIKeyMOTLHZDYHMLXDF-XCMNSTNTSA-N
MW372.46 g/mol
LogP3.36
Rot. Bonds1

About [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate

[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate (PubChem CID 166627003) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate.

Molecular Properties

Compound Name[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
PubChem CID166627003
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
SMILESC=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)C(=O)CCC(C)(C)[C@H]1C[C@H]2OC(C)=O
InChIInChI=1S/C22H28O5/c1-12-14-6-7-18(24)22(5)17(21(3,4)9-8-19(22)25)11-16(27-13(2)23)15(10-14)20(12)26/h10,14,16-17H,1,6-9,11H2,2-5H3/t14-,16-,17-,22-/m1/s1
InChIKeyMOTLHZDYHMLXDF-XCMNSTNTSA-N
XLogP3.36
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The IUPAC name of [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate (CID 166627003) is [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate.
What is the SMILES notation for [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The canonical SMILES for [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate is C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)C(=O)CCC(C)(C)[C@H]1C[C@H]2OC(C)=O.
What is the InChIKey of [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The InChIKey is MOTLHZDYHMLXDF-XCMNSTNTSA-N. The full InChI is InChI=1S/C22H28O5/c1-12-14-6-7-18(24)22(5)17(21(3,4)9-8-19(22)25)11-16(27-13(2)23)15(10-14)20(12)26/h10,14,16-17H,1,6-9,11H2,2-5H3/t14-,16-,17-,22-/m1/s1.
What are the key properties of [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate has a molecular weight of 372.46 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate is sourced from PubChem (CID 166627003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).