methyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate

C21H32O5 — CID 16756315

IUPACmethyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate
SMILESCOC(=O)/C1=C/C(=O)C[C@H](C)CCC[C@H](C)C(=O)C[C@H](C(C)C)C(=O)C1
InChIInChI=1S/C21H32O5/c1-13(2)18-12-19(23)15(4)8-6-7-14(3)9-17(22)10-16(11-20(18)24)21(25)26-5/h10,13-15,18H,6-9,11-12H2,1-5H3/b16-10+/t14-,15+,18-/m1/s1
InChIKeyFDULQXJIBZLYBH-CJFOREIUSA-N
MW364.48 g/mol
LogP3.69
Rot. Bonds2

About methyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate

methyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate (PubChem CID 16756315) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is methyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate
PubChem CID16756315
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Namemethyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate
SMILESCOC(=O)/C1=C/C(=O)C[C@H](C)CCC[C@H](C)C(=O)C[C@H](C(C)C)C(=O)C1
InChIInChI=1S/C21H32O5/c1-13(2)18-12-19(23)15(4)8-6-7-14(3)9-17(22)10-16(11-20(18)24)21(25)26-5/h10,13-15,18H,6-9,11-12H2,1-5H3/b16-10+/t14-,15+,18-/m1/s1
InChIKeyFDULQXJIBZLYBH-CJFOREIUSA-N
XLogP3.69
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate?
The IUPAC name of methyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate (CID 16756315) is methyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate.
What is the SMILES notation for methyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate?
The canonical SMILES for methyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate is COC(=O)/C1=C/C(=O)C[C@H](C)CCC[C@H](C)C(=O)C[C@H](C(C)C)C(=O)C1.
What is the InChIKey of methyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate?
The InChIKey is FDULQXJIBZLYBH-CJFOREIUSA-N. The full InChI is InChI=1S/C21H32O5/c1-13(2)18-12-19(23)15(4)8-6-7-14(3)9-17(22)10-16(11-20(18)24)21(25)26-5/h10,13-15,18H,6-9,11-12H2,1-5H3/b16-10+/t14-,15+,18-/m1/s1.
What are the key properties of methyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate?
methyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate has a molecular weight of 364.48 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate is sourced from PubChem (CID 16756315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).