[2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate

C25H28O6 — CID 163040944

About [2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate

[2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate (PubChem CID 163040944) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is [2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate
• PubChem CID: 163040944
• Molecular Formula: C25H28O6
• Molecular Weight: 424.49 g/mol
• Exact Mass: 424.19
• IUPAC Name: [2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate
• SMILES: CC/C=C/c1cc(OC)c2c(c1)[C@H](CC)[C@@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)O2
• InChI: InChI=1S/C25H28O6/c1-6-8-9-17-12-20-19(7-2)24(31-25(20)23(13-17)28-5)18-10-11-21(29-15(3)26)22(14-18)30-16(4)27/h8-14,19,24H,6-7H2,1-5H3/b9-8+/t19-,24+/m0/s1
• InChIKey: BKCYIUQVIIDCLV-RENOVBFWSA-N
• XLogP: 5.60
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.49
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate?

The IUPAC name of [2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate (CID 163040944) is [2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate.

What is the SMILES notation for [2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate?

The canonical SMILES for [2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate is CC/C=C/c1cc(OC)c2c(c1)[C@H](CC)[C@@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)O2.

What is the InChIKey of [2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate?

The InChIKey is BKCYIUQVIIDCLV-RENOVBFWSA-N. The full InChI is InChI=1S/C25H28O6/c1-6-8-9-17-12-20-19(7-2)24(31-25(20)23(13-17)28-5)18-10-11-21(29-15(3)26)22(14-18)30-16(4)27/h8-14,19,24H,6-7H2,1-5H3/b9-8+/t19-,24+/m0/s1.

What are the key properties of [2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate?

[2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate has a molecular weight of 424.49 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate is sourced from PubChem (CID 163040944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).