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

C21H30O6 — CID 177479160

IUPACdimethyl (3E,5E,7S,8S,11Z)-8-methoxy-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C=C/C=C/[C@H](C)[C@@H](OC)CC/C(C)=C\C(=O)C1
InChIInChI=1S/C21H30O6/c1-15-10-11-18(25-3)16(2)9-7-6-8-12-21(19(23)26-4,20(24)27-5)14-17(22)13-15/h6-9,13,16,18H,10-12,14H2,1-5H3/b8-6+,9-7+,15-13-/t16-,18-/m0/s1
InChIKeyHBZITVIECJRNGK-LGKHUZOVSA-N
MW378.47 g/mol
LogP3.17
Rot. Bonds3

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

dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate (PubChem CID 177479160) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3E,5E,7S,8S,11Z)-8-methoxy-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate
PubChem CID177479160
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Namedimethyl (3E,5E,7S,8S,11Z)-8-methoxy-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C=C/C=C/[C@H](C)[C@@H](OC)CC/C(C)=C\C(=O)C1
InChIInChI=1S/C21H30O6/c1-15-10-11-18(25-3)16(2)9-7-6-8-12-21(19(23)26-4,20(24)27-5)14-17(22)13-15/h6-9,13,16,18H,10-12,14H2,1-5H3/b8-6+,9-7+,15-13-/t16-,18-/m0/s1
InChIKeyHBZITVIECJRNGK-LGKHUZOVSA-N
XLogP3.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate (CID 177479160) is dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C/C=C/C=C/[C@H](C)[C@@H](OC)CC/C(C)=C\C(=O)C1.
What is the InChIKey of dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate?
The InChIKey is HBZITVIECJRNGK-LGKHUZOVSA-N. The full InChI is InChI=1S/C21H30O6/c1-15-10-11-18(25-3)16(2)9-7-6-8-12-21(19(23)26-4,20(24)27-5)14-17(22)13-15/h6-9,13,16,18H,10-12,14H2,1-5H3/b8-6+,9-7+,15-13-/t16-,18-/m0/s1.
What are the key properties of dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate?
dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate has a molecular weight of 378.47 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate is sourced from PubChem (CID 177479160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).