5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol

C30H26O8 — CID 134836201

About 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol

5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol (PubChem CID 134836201) has the molecular formula C30H26O8 and a molecular weight of 514.53 g/mol. Its IUPAC name is 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol
• PubChem CID: 134836201
• Molecular Formula: C30H26O8
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.16
• IUPAC Name: 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol
• SMILES: COc1cc([C@H]2Oc3c(OC)ccc(/C=C/c4cc(O)cc(O)c4)c3[C@@H]2c2cc(O)cc(O)c2)ccc1O
• InChI: InChI=1S/C30H26O8/c1-36-25-8-6-17(4-3-16-9-20(31)14-21(32)10-16)27-28(19-11-22(33)15-23(34)12-19)29(38-30(25)27)18-5-7-24(35)26(13-18)37-2/h3-15,28-29,31-35H,1-2H3/b4-3+/t28-,29+/m0/s1
• InChIKey: MKCLGBYCVUIPJN-ZEALOZJZSA-N
• XLogP: 5.67
• TPSA: 128.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol?

The IUPAC name of 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol (CID 134836201) is 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol.

What is the SMILES notation for 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol?

The canonical SMILES for 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol is COc1cc([C@H]2Oc3c(OC)ccc(/C=C/c4cc(O)cc(O)c4)c3[C@@H]2c2cc(O)cc(O)c2)ccc1O.

What is the InChIKey of 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol?

The InChIKey is MKCLGBYCVUIPJN-ZEALOZJZSA-N. The full InChI is InChI=1S/C30H26O8/c1-36-25-8-6-17(4-3-16-9-20(31)14-21(32)10-16)27-28(19-11-22(33)15-23(34)12-19)29(38-30(25)27)18-5-7-24(35)26(13-18)37-2/h3-15,28-29,31-35H,1-2H3/b4-3+/t28-,29+/m0/s1.

What are the key properties of 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol?

5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol has a molecular weight of 514.53 g/mol, XLogP of 5.67, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol is sourced from PubChem (CID 134836201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).