ethyl (2E,4E)-5-[11-[(1E,3E)-5-ethoxy-3-methoxy-5-oxopenta-1,3-dienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3-methoxypenta-2,4-dienoate

C32H36O6 — CID 11489217

IUPACethyl (2E,4E)-5-[11-[(1E,3E)-5-ethoxy-3-methoxy-5-oxopenta-1,3-dienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3-methoxypenta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1cc2ccc1CCc1ccc(c(/C=C/C(=C\C(=O)OCC)OC)c1)CC2)OC
InChIInChI=1S/C32H36O6/c1-5-37-31(33)21-29(35-3)17-15-27-19-23-7-11-25(27)13-9-24-8-12-26(14-10-23)28(20-24)16-18-30(36-4)22-32(34)38-6-2/h7-8,11-12,15-22H,5-6,9-10,13-14H2,1-4H3/b17-15+,18-16+,29-21+,30-22+
InChIKeyMNKOGFYZFCDZNI-OHAXRXBPSA-N
MW516.63 g/mol
LogP5.78
Rot. Bonds10

About ethyl (2E,4E)-5-[11-[(1E,3E)-5-ethoxy-3-methoxy-5-oxopenta-1,3-dienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3-methoxypenta-2,4-dienoate

ethyl (2E,4E)-5-[11-[(1E,3E)-5-ethoxy-3-methoxy-5-oxopenta-1,3-dienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3-methoxypenta-2,4-dienoate (PubChem CID 11489217) has the molecular formula C32H36O6 and a molecular weight of 516.63 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[11-[(1E,3E)-5-ethoxy-3-methoxy-5-oxopenta-1,3-dienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3-methoxypenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-[11-[(1E,3E)-5-ethoxy-3-methoxy-5-oxopenta-1,3-dienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3-methoxypenta-2,4-dienoate
PubChem CID11489217
Molecular FormulaC32H36O6
Molecular Weight516.63 g/mol
Exact Mass516.25
IUPAC Nameethyl (2E,4E)-5-[11-[(1E,3E)-5-ethoxy-3-methoxy-5-oxopenta-1,3-dienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3-methoxypenta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1cc2ccc1CCc1ccc(c(/C=C/C(=C\C(=O)OCC)OC)c1)CC2)OC
InChIInChI=1S/C32H36O6/c1-5-37-31(33)21-29(35-3)17-15-27-19-23-7-11-25(27)13-9-24-8-12-26(14-10-23)28(20-24)16-18-30(36-4)22-32(34)38-6-2/h7-8,11-12,15-22H,5-6,9-10,13-14H2,1-4H3/b17-15+,18-16+,29-21+,30-22+
InChIKeyMNKOGFYZFCDZNI-OHAXRXBPSA-N
XLogP5.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4E)-5-[11-[(1E,3E)-5-ethoxy-3-methoxy-5-oxopenta-1,3-dienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3-methoxypenta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-[11-[(1E,3E)-5-ethoxy-3-methoxy-5-oxopenta-1,3-dienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3-methoxypenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-[11-[(1E,3E)-5-ethoxy-3-methoxy-5-oxopenta-1,3-dienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3-methoxypenta-2,4-dienoate (CID 11489217) is ethyl (2E,4E)-5-[11-[(1E,3E)-5-ethoxy-3-methoxy-5-oxopenta-1,3-dienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3-methoxypenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-[11-[(1E,3E)-5-ethoxy-3-methoxy-5-oxopenta-1,3-dienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3-methoxypenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-[11-[(1E,3E)-5-ethoxy-3-methoxy-5-oxopenta-1,3-dienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3-methoxypenta-2,4-dienoate is CCOC(=O)/C=C(\C=C\c1cc2ccc1CCc1ccc(c(/C=C/C(=C\C(=O)OCC)OC)c1)CC2)OC.
What is the InChIKey of ethyl (2E,4E)-5-[11-[(1E,3E)-5-ethoxy-3-methoxy-5-oxopenta-1,3-dienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3-methoxypenta-2,4-dienoate?
The InChIKey is MNKOGFYZFCDZNI-OHAXRXBPSA-N. The full InChI is InChI=1S/C32H36O6/c1-5-37-31(33)21-29(35-3)17-15-27-19-23-7-11-25(27)13-9-24-8-12-26(14-10-23)28(20-24)16-18-30(36-4)22-32(34)38-6-2/h7-8,11-12,15-22H,5-6,9-10,13-14H2,1-4H3/b17-15+,18-16+,29-21+,30-22+.
What are the key properties of ethyl (2E,4E)-5-[11-[(1E,3E)-5-ethoxy-3-methoxy-5-oxopenta-1,3-dienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3-methoxypenta-2,4-dienoate?
ethyl (2E,4E)-5-[11-[(1E,3E)-5-ethoxy-3-methoxy-5-oxopenta-1,3-dienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3-methoxypenta-2,4-dienoate has a molecular weight of 516.63 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-[11-[(1E,3E)-5-ethoxy-3-methoxy-5-oxopenta-1,3-dienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3-methoxypenta-2,4-dienoate is sourced from PubChem (CID 11489217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).