(2'R,3R)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxyspiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one

C30H22O10 — CID 10347292

About (2'R,3R)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxyspiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one

(2'R,3R)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxyspiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one (PubChem CID 10347292) has the molecular formula C30H22O10 and a molecular weight of 542.50 g/mol. Its IUPAC name is (2'R,3R)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxyspiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one.

Molecular Properties

• Compound Name: (2'R,3R)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxyspiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one
• PubChem CID: 10347292
• Molecular Formula: C30H22O10
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.12
• IUPAC Name: (2'R,3R)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxyspiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one
• SMILES: COc1c(O)cc(/C=C/c2cc(O)cc(O)c2)c2c1OC(=O)[C@@]21c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1
• InChI: InChI=1S/C30H22O10/c1-38-26-22(36)10-16(3-2-14-8-18(32)11-19(33)9-14)24-27(26)40-29(37)30(24)25-21(35)12-20(34)13-23(25)39-28(30)15-4-6-17(31)7-5-15/h2-13,28,31-36H,1H3/b3-2+/t28-,30-/m1/s1
• InChIKey: AXXVTNVJZLPKHY-BGGPHIJQSA-N
• XLogP: 4.44
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 (2'R,3R)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxyspiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one?

The IUPAC name of (2'R,3R)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxyspiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one (CID 10347292) is (2'R,3R)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxyspiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one.

What is the SMILES notation for (2'R,3R)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxyspiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one?

The canonical SMILES for (2'R,3R)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxyspiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one is COc1c(O)cc(/C=C/c2cc(O)cc(O)c2)c2c1OC(=O)[C@@]21c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1.

What is the InChIKey of (2'R,3R)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxyspiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one?

The InChIKey is AXXVTNVJZLPKHY-BGGPHIJQSA-N. The full InChI is InChI=1S/C30H22O10/c1-38-26-22(36)10-16(3-2-14-8-18(32)11-19(33)9-14)24-27(26)40-29(37)30(24)25-21(35)12-20(34)13-23(25)39-28(30)15-4-6-17(31)7-5-15/h2-13,28,31-36H,1H3/b3-2+/t28-,30-/m1/s1.

What are the key properties of (2'R,3R)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxyspiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one?

(2'R,3R)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxyspiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one has a molecular weight of 542.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3R)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxyspiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one is sourced from PubChem (CID 10347292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).