2-morpholin-4-ylethyl (E)-6-[(1Z,3E,5E)-2-hydroxy-4-methoxy-5-methyl-9-oxo-8-oxabicyclo[4.3.2]undeca-1,3,5-trien-3-yl]-4-methylhex-4-enoate

C25H35NO7 — CID 144767704

About 2-morpholin-4-ylethyl (E)-6-[(1Z,3E,5E)-2-hydroxy-4-methoxy-5-methyl-9-oxo-8-oxabicyclo[4.3.2]undeca-1,3,5-trien-3-yl]-4-methylhex-4-enoate

2-morpholin-4-ylethyl (E)-6-[(1Z,3E,5E)-2-hydroxy-4-methoxy-5-methyl-9-oxo-8-oxabicyclo[4.3.2]undeca-1,3,5-trien-3-yl]-4-methylhex-4-enoate (PubChem CID 144767704) has the molecular formula C25H35NO7 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (E)-6-[(1Z,3E,5E)-2-hydroxy-4-methoxy-5-methyl-9-oxo-8-oxabicyclo[4.3.2]undeca-1,3,5-trien-3-yl]-4-methylhex-4-enoate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl (E)-6-[(1Z,3E,5E)-2-hydroxy-4-methoxy-5-methyl-9-oxo-8-oxabicyclo[4.3.2]undeca-1,3,5-trien-3-yl]-4-methylhex-4-enoate
• PubChem CID: 144767704
• Molecular Formula: C25H35NO7
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.24
• IUPAC Name: 2-morpholin-4-ylethyl (E)-6-[(1Z,3E,5E)-2-hydroxy-4-methoxy-5-methyl-9-oxo-8-oxabicyclo[4.3.2]undeca-1,3,5-trien-3-yl]-4-methylhex-4-enoate
• SMILES: COC1=C(C/C=C(\C)CCC(=O)OCCN2CCOCC2)/C(O)=C2\CC/C(=C/1C)COC2=O
• InChI: InChI=1S/C25H35NO7/c1-17(5-9-22(27)32-15-12-26-10-13-31-14-11-26)4-7-20-23(28)21-8-6-19(16-33-25(21)29)18(2)24(20)30-3/h4,28H,5-16H2,1-3H3/b17-4+,19-18-,23-21-,24-20+
• InChIKey: CSJRYLXUJIUGCS-TXKGNWCRSA-N
• XLogP: 3.36
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (E)-6-[(1Z,3E,5E)-2-hydroxy-4-methoxy-5-methyl-9-oxo-8-oxabicyclo[4.3.2]undeca-1,3,5-trien-3-yl]-4-methylhex-4-enoate?

The IUPAC name of 2-morpholin-4-ylethyl (E)-6-[(1Z,3E,5E)-2-hydroxy-4-methoxy-5-methyl-9-oxo-8-oxabicyclo[4.3.2]undeca-1,3,5-trien-3-yl]-4-methylhex-4-enoate (CID 144767704) is 2-morpholin-4-ylethyl (E)-6-[(1Z,3E,5E)-2-hydroxy-4-methoxy-5-methyl-9-oxo-8-oxabicyclo[4.3.2]undeca-1,3,5-trien-3-yl]-4-methylhex-4-enoate.

What is the SMILES notation for 2-morpholin-4-ylethyl (E)-6-[(1Z,3E,5E)-2-hydroxy-4-methoxy-5-methyl-9-oxo-8-oxabicyclo[4.3.2]undeca-1,3,5-trien-3-yl]-4-methylhex-4-enoate?

The canonical SMILES for 2-morpholin-4-ylethyl (E)-6-[(1Z,3E,5E)-2-hydroxy-4-methoxy-5-methyl-9-oxo-8-oxabicyclo[4.3.2]undeca-1,3,5-trien-3-yl]-4-methylhex-4-enoate is COC1=C(C/C=C(\C)CCC(=O)OCCN2CCOCC2)/C(O)=C2\CC/C(=C/1C)COC2=O.

What is the InChIKey of 2-morpholin-4-ylethyl (E)-6-[(1Z,3E,5E)-2-hydroxy-4-methoxy-5-methyl-9-oxo-8-oxabicyclo[4.3.2]undeca-1,3,5-trien-3-yl]-4-methylhex-4-enoate?

The InChIKey is CSJRYLXUJIUGCS-TXKGNWCRSA-N. The full InChI is InChI=1S/C25H35NO7/c1-17(5-9-22(27)32-15-12-26-10-13-31-14-11-26)4-7-20-23(28)21-8-6-19(16-33-25(21)29)18(2)24(20)30-3/h4,28H,5-16H2,1-3H3/b17-4+,19-18-,23-21-,24-20+.

What are the key properties of 2-morpholin-4-ylethyl (E)-6-[(1Z,3E,5E)-2-hydroxy-4-methoxy-5-methyl-9-oxo-8-oxabicyclo[4.3.2]undeca-1,3,5-trien-3-yl]-4-methylhex-4-enoate?

2-morpholin-4-ylethyl (E)-6-[(1Z,3E,5E)-2-hydroxy-4-methoxy-5-methyl-9-oxo-8-oxabicyclo[4.3.2]undeca-1,3,5-trien-3-yl]-4-methylhex-4-enoate has a molecular weight of 461.56 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl (E)-6-[(1Z,3E,5E)-2-hydroxy-4-methoxy-5-methyl-9-oxo-8-oxabicyclo[4.3.2]undeca-1,3,5-trien-3-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 144767704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).