methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate

C21H28O5 — CID 102374868

IUPACmethyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate
SMILESCOC(=O)/C1=C/C(=O)/C=C(/C)CC/C=C(/C)C(=O)C[C@@H](C(C)C)C(=O)C1
InChIInChI=1S/C21H28O5/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/h8-10,13,18H,6-7,11-12H2,1-5H3/b14-9-,15-8-,16-10+/t18-/m0/s1
InChIKeyIJADVOYKPSKJHT-JVDQAEFFSA-N
MW360.45 g/mol
LogP3.53
Rot. Bonds2

About methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate

methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate (PubChem CID 102374868) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate
PubChem CID102374868
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate
SMILESCOC(=O)/C1=C/C(=O)/C=C(/C)CC/C=C(/C)C(=O)C[C@@H](C(C)C)C(=O)C1
InChIInChI=1S/C21H28O5/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/h8-10,13,18H,6-7,11-12H2,1-5H3/b14-9-,15-8-,16-10+/t18-/m0/s1
InChIKeyIJADVOYKPSKJHT-JVDQAEFFSA-N
XLogP3.53
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate?
The IUPAC name of methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate (CID 102374868) is methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate.
What is the SMILES notation for methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate?
The canonical SMILES for methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate is COC(=O)/C1=C/C(=O)/C=C(/C)CC/C=C(/C)C(=O)C[C@@H](C(C)C)C(=O)C1.
What is the InChIKey of methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate?
The InChIKey is IJADVOYKPSKJHT-JVDQAEFFSA-N. The full InChI is InChI=1S/C21H28O5/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/h8-10,13,18H,6-7,11-12H2,1-5H3/b14-9-,15-8-,16-10+/t18-/m0/s1.
What are the key properties of methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate?
methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate is sourced from PubChem (CID 102374868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).