[4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate

C38H32O11 — CID 53307292

About [4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate

[4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate (PubChem CID 53307292) has the molecular formula C38H32O11 and a molecular weight of 664.66 g/mol. Its IUPAC name is [4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate
• PubChem CID: 53307292
• Molecular Formula: C38H32O11
• Molecular Weight: 664.66 g/mol
• Exact Mass: 664.19
• IUPAC Name: [4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(/C=C\c2cc(OC(C)=O)cc3c2[C@H](c2cc(OC(C)=O)cc(OC(C)=O)c2)[C@@H](c2ccc(OC(C)=O)cc2)O3)cc1
• InChI: InChI=1S/C38H32O11/c1-21(39)44-30-12-7-26(8-13-30)6-9-28-16-34(48-25(5)43)20-35-36(28)37(38(49-35)27-10-14-31(15-11-27)45-22(2)40)29-17-32(46-23(3)41)19-33(18-29)47-24(4)42/h6-20,37-38H,1-5H3/b9-6-/t37-,38+/m0/s1
• InChIKey: LHVRYJIGNZCROE-REFJFEEGSA-N
• XLogP: 6.75
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.66
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate?

The IUPAC name of [4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate (CID 53307292) is [4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate.

What is the SMILES notation for [4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate?

The canonical SMILES for [4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C\c2cc(OC(C)=O)cc3c2[C@H](c2cc(OC(C)=O)cc(OC(C)=O)c2)[C@@H](c2ccc(OC(C)=O)cc2)O3)cc1.

What is the InChIKey of [4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate?

The InChIKey is LHVRYJIGNZCROE-REFJFEEGSA-N. The full InChI is InChI=1S/C38H32O11/c1-21(39)44-30-12-7-26(8-13-30)6-9-28-16-34(48-25(5)43)20-35-36(28)37(38(49-35)27-10-14-31(15-11-27)45-22(2)40)29-17-32(46-23(3)41)19-33(18-29)47-24(4)42/h6-20,37-38H,1-5H3/b9-6-/t37-,38+/m0/s1.

What are the key properties of [4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate?

[4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate has a molecular weight of 664.66 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate is sourced from PubChem (CID 53307292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).