dimethyl (3Z,5E,7R,8R,11Z)-8-(methoxymethoxy)-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate

C22H32O7 — CID 15466587

IUPACdimethyl (3Z,5E,7R,8R,11Z)-8-(methoxymethoxy)-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate
SMILESCOCO[C@@H]1CC/C(C)=C\C(=O)CC(C(=O)OC)(C(=O)OC)C/C=C\C=C\[C@H]1C
InChIInChI=1S/C22H32O7/c1-16-10-11-19(29-15-26-3)17(2)9-7-6-8-12-22(20(24)27-4,21(25)28-5)14-18(23)13-16/h6-9,13,17,19H,10-12,14-15H2,1-5H3/b8-6-,9-7+,16-13-/t17-,19-/m1/s1
InChIKeyKBSHDSQSTKEXJT-SCIYAJNXSA-N
MW408.49 g/mol
LogP3.15
Rot. Bonds5

About dimethyl (3Z,5E,7R,8R,11Z)-8-(methoxymethoxy)-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate

dimethyl (3Z,5E,7R,8R,11Z)-8-(methoxymethoxy)-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate (PubChem CID 15466587) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is dimethyl (3Z,5E,7R,8R,11Z)-8-(methoxymethoxy)-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3Z,5E,7R,8R,11Z)-8-(methoxymethoxy)-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate
PubChem CID15466587
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Namedimethyl (3Z,5E,7R,8R,11Z)-8-(methoxymethoxy)-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate
SMILESCOCO[C@@H]1CC/C(C)=C\C(=O)CC(C(=O)OC)(C(=O)OC)C/C=C\C=C\[C@H]1C
InChIInChI=1S/C22H32O7/c1-16-10-11-19(29-15-26-3)17(2)9-7-6-8-12-22(20(24)27-4,21(25)28-5)14-18(23)13-16/h6-9,13,17,19H,10-12,14-15H2,1-5H3/b8-6-,9-7+,16-13-/t17-,19-/m1/s1
InChIKeyKBSHDSQSTKEXJT-SCIYAJNXSA-N
XLogP3.15
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (3Z,5E,7S,8S,11Z)-8-methoxy-3,7,11-trimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate
CID 12123076
methyl (1S,3E,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-8-(methoxymethoxy)-3,13,13-trimethyl-5,14-dioxocyclotetradeca-3,9,11-triene-1-carboxylate
CID 139090203
methyl (3E,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-8-(methoxymethoxy)-3,13,13-trimethyl-5,14-dioxocyclotetradeca-3,9,11-triene-1-carboxylate
CID 10929099
methyl (3E,5R,7R,8R,9E,11E)-5-acetyloxy-7-(2,2-dimethylpropanoyloxymethyl)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate
CID 10929555
methyl (3E,5S,7R,8R,9E,11E)-5-acetyloxy-7-(2,2-dimethylpropanoyloxymethyl)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate
CID 11016958
dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-3,7,11-trimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate
CID 11406705
dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate
CID 12070912
dimethyl (3E,5E,7R,8R,11Z)-8-methoxy-3,7,11-trimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate
CID 102307947
dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate
CID 177479160

Frequently Asked Questions

What is the IUPAC name of dimethyl (3Z,5E,7R,8R,11Z)-8-(methoxymethoxy)-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3Z,5E,7R,8R,11Z)-8-(methoxymethoxy)-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate (CID 15466587) is dimethyl (3Z,5E,7R,8R,11Z)-8-(methoxymethoxy)-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3Z,5E,7R,8R,11Z)-8-(methoxymethoxy)-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3Z,5E,7R,8R,11Z)-8-(methoxymethoxy)-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate is COCO[C@@H]1CC/C(C)=C\C(=O)CC(C(=O)OC)(C(=O)OC)C/C=C\C=C\[C@H]1C.
What is the InChIKey of dimethyl (3Z,5E,7R,8R,11Z)-8-(methoxymethoxy)-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate?
The InChIKey is KBSHDSQSTKEXJT-SCIYAJNXSA-N. The full InChI is InChI=1S/C22H32O7/c1-16-10-11-19(29-15-26-3)17(2)9-7-6-8-12-22(20(24)27-4,21(25)28-5)14-18(23)13-16/h6-9,13,17,19H,10-12,14-15H2,1-5H3/b8-6-,9-7+,16-13-/t17-,19-/m1/s1.
What are the key properties of dimethyl (3Z,5E,7R,8R,11Z)-8-(methoxymethoxy)-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate?
dimethyl (3Z,5E,7R,8R,11Z)-8-(methoxymethoxy)-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate has a molecular weight of 408.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3Z,5E,7R,8R,11Z)-8-(methoxymethoxy)-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate is sourced from PubChem (CID 15466587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).