2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane

C33H36O4 — CID 155228879

IUPAC2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane
SMILESC=CC1=C(C=C)C(/C(C=C)=C/C=C(\C)OCC2CO2)(C(/C=C\C(=C)OCC2CO2)=C/C)c2ccccc21
InChIInChI=1S/C33H36O4/c1-7-25(17-15-23(5)34-19-27-21-36-27)33(26(8-2)18-16-24(6)35-20-28-22-37-28)31(10-4)29(9-3)30-13-11-12-14-32(30)33/h7-18,27-28H,1,3-4,6,19-22H2,2,5H3/b18-16-,23-15+,25-17+,26-8+
InChIKeyCBUVMOFZXGBZNF-LYTYERHSSA-N
MW496.65 g/mol
LogP6.93
Rot. Bonds14

About 2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane

2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane (PubChem CID 155228879) has the molecular formula C33H36O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane
PubChem CID155228879
Molecular FormulaC33H36O4
Molecular Weight496.65 g/mol
Exact Mass496.26
IUPAC Name2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane
SMILESC=CC1=C(C=C)C(/C(C=C)=C/C=C(\C)OCC2CO2)(C(/C=C\C(=C)OCC2CO2)=C/C)c2ccccc21
InChIInChI=1S/C33H36O4/c1-7-25(17-15-23(5)34-19-27-21-36-27)33(26(8-2)18-16-24(6)35-20-28-22-37-28)31(10-4)29(9-3)30-13-11-12-14-32(30)33/h7-18,27-28H,1,3-4,6,19-22H2,2,5H3/b18-16-,23-15+,25-17+,26-8+
InChIKeyCBUVMOFZXGBZNF-LYTYERHSSA-N
XLogP6.93
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane (CID 155228879) is 2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane is C=CC1=C(C=C)C(/C(C=C)=C/C=C(\C)OCC2CO2)(C(/C=C\C(=C)OCC2CO2)=C/C)c2ccccc21.
What is the InChIKey of 2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane?
The InChIKey is CBUVMOFZXGBZNF-LYTYERHSSA-N. The full InChI is InChI=1S/C33H36O4/c1-7-25(17-15-23(5)34-19-27-21-36-27)33(26(8-2)18-16-24(6)35-20-28-22-37-28)31(10-4)29(9-3)30-13-11-12-14-32(30)33/h7-18,27-28H,1,3-4,6,19-22H2,2,5H3/b18-16-,23-15+,25-17+,26-8+.
What are the key properties of 2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane?
2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane has a molecular weight of 496.65 g/mol, XLogP of 6.93, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 155228879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).