3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate

C27H35NO10 — CID 66923605

About 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate

3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate (PubChem CID 66923605) has the molecular formula C27H35NO10 and a molecular weight of 533.57 g/mol. Its IUPAC name is 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate.

Molecular Properties

• Compound Name: 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate
• PubChem CID: 66923605
• Molecular Formula: C27H35NO10
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.23
• IUPAC Name: 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate
• SMILES: COC(=O)CC(=O)Oc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(OC)c(C)c2c1C(=O)OC2
• InChI: InChI=1S/C27H35NO10/c1-17(6-8-21(29)36-14-11-28-9-12-35-13-10-28)5-7-19-25(34-4)18(2)20-16-37-27(32)24(20)26(19)38-23(31)15-22(30)33-3/h5H,6-16H2,1-4H3/b17-5+
• InChIKey: FTPXDATVMYQWBA-YAXRCOADSA-N
• XLogP: 2.29
• TPSA: 126.90 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate?

The IUPAC name of 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate (CID 66923605) is 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate.

What is the SMILES notation for 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate?

The canonical SMILES for 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate is COC(=O)CC(=O)Oc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(OC)c(C)c2c1C(=O)OC2.

What is the InChIKey of 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate?

The InChIKey is FTPXDATVMYQWBA-YAXRCOADSA-N. The full InChI is InChI=1S/C27H35NO10/c1-17(6-8-21(29)36-14-11-28-9-12-35-13-10-28)5-7-19-25(34-4)18(2)20-16-37-27(32)24(20)26(19)38-23(31)15-22(30)33-3/h5H,6-16H2,1-4H3/b17-5+.

What are the key properties of 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate?

3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate has a molecular weight of 533.57 g/mol, XLogP of 2.29, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate is sourced from PubChem (CID 66923605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).