methyl (11Z)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate

C15H16O6 — CID 57435918

IUPACmethyl (11Z)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate
SMILESC/C=C1\C(=O)OC23CCC4C(C(=O)OC)=COC(OC12)C43
InChIInChI=1S/C15H16O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3,6,8,10-11,14H,4-5H2,1-2H3/b7-3-
InChIKeyHXJNXKDGZJGMJZ-CLTKARDFSA-N
MW292.29 g/mol
LogP1.07
Rot. Bonds1

About methyl (11Z)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate

methyl (11Z)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate (PubChem CID 57435918) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl (11Z)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (11Z)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate
PubChem CID57435918
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Namemethyl (11Z)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate
SMILESC/C=C1\C(=O)OC23CCC4C(C(=O)OC)=COC(OC12)C43
InChIInChI=1S/C15H16O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3,6,8,10-11,14H,4-5H2,1-2H3/b7-3-
InChIKeyHXJNXKDGZJGMJZ-CLTKARDFSA-N
XLogP1.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (11Z)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate?
The IUPAC name of methyl (11Z)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate (CID 57435918) is methyl (11Z)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate.
What is the SMILES notation for methyl (11Z)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate?
The canonical SMILES for methyl (11Z)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate is C/C=C1\C(=O)OC23CCC4C(C(=O)OC)=COC(OC12)C43.
What is the InChIKey of methyl (11Z)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate?
The InChIKey is HXJNXKDGZJGMJZ-CLTKARDFSA-N. The full InChI is InChI=1S/C15H16O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3,6,8,10-11,14H,4-5H2,1-2H3/b7-3-.
What are the key properties of methyl (11Z)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate?
methyl (11Z)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11Z)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate is sourced from PubChem (CID 57435918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).