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

C22H32O6 — CID 11406705

IUPACdimethyl (3E,5E,7S,8S,11Z)-8-methoxy-3,7,11-trimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(=O)/C=C(/C)CC[C@H](OC)[C@@H](C)/C=C/C=C(\C)C1
InChIInChI=1S/C22H32O6/c1-15-10-11-19(26-4)17(3)9-7-8-16(2)13-22(20(24)27-5,21(25)28-6)14-18(23)12-15/h7-9,12,17,19H,10-11,13-14H2,1-6H3/b9-7+,15-12-,16-8+/t17-,19-/m0/s1
InChIKeyKCORPYHZSLGRFA-GTQUJMGGSA-N
MW392.49 g/mol
LogP3.56
Rot. Bonds3

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

dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-3,7,11-trimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate (PubChem CID 11406705) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-3,7,11-trimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3E,5E,7S,8S,11Z)-8-methoxy-3,7,11-trimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate
PubChem CID11406705
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Namedimethyl (3E,5E,7S,8S,11Z)-8-methoxy-3,7,11-trimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(=O)/C=C(/C)CC[C@H](OC)[C@@H](C)/C=C/C=C(\C)C1
InChIInChI=1S/C22H32O6/c1-15-10-11-19(26-4)17(3)9-7-8-16(2)13-22(20(24)27-5,21(25)28-6)14-18(23)12-15/h7-9,12,17,19H,10-11,13-14H2,1-6H3/b9-7+,15-12-,16-8+/t17-,19-/m0/s1
InChIKeyKCORPYHZSLGRFA-GTQUJMGGSA-N
XLogP3.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.56
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-3,7,11-trimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-3,7,11-trimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate (CID 11406705) is dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-3,7,11-trimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-3,7,11-trimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-3,7,11-trimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(=O)/C=C(/C)CC[C@H](OC)[C@@H](C)/C=C/C=C(\C)C1.
What is the InChIKey of dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-3,7,11-trimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate?
The InChIKey is KCORPYHZSLGRFA-GTQUJMGGSA-N. The full InChI is InChI=1S/C22H32O6/c1-15-10-11-19(26-4)17(3)9-7-8-16(2)13-22(20(24)27-5,21(25)28-6)14-18(23)12-15/h7-9,12,17,19H,10-11,13-14H2,1-6H3/b9-7+,15-12-,16-8+/t17-,19-/m0/s1.
What are the key properties of dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-3,7,11-trimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate?
dimethyl (3E,5E,7S,8S,11Z)-8-methoxy-3,7,11-trimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate has a molecular weight of 392.49 g/mol, XLogP of 3.56, 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-3,7,11-trimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate is sourced from PubChem (CID 11406705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).