(2S,3R)-5,7-dihydroxy-3-(4-hydroxyphenyl)-2-[(2R)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one

C30H22O11 — CID 163104274

About (2S,3R)-5,7-dihydroxy-3-(4-hydroxyphenyl)-2-[(2R)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one

(2S,3R)-5,7-dihydroxy-3-(4-hydroxyphenyl)-2-[(2R)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one (PubChem CID 163104274) has the molecular formula C30H22O11 and a molecular weight of 558.50 g/mol. Its IUPAC name is (2S,3R)-5,7-dihydroxy-3-(4-hydroxyphenyl)-2-[(2R)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S,3R)-5,7-dihydroxy-3-(4-hydroxyphenyl)-2-[(2R)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one
• PubChem CID: 163104274
• Molecular Formula: C30H22O11
• Molecular Weight: 558.50 g/mol
• Exact Mass: 558.12
• IUPAC Name: (2S,3R)-5,7-dihydroxy-3-(4-hydroxyphenyl)-2-[(2R)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one
• SMILES: O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cc(O)c3c2O[C@](O)(Cc2ccc(O)cc2)C3=O)[C@H]1c1ccc(O)cc1
• InChI: InChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)12-30(39)29(38)25-20(36)11-19(35)24(28(25)41-30)27-22(14-3-7-16(32)8-4-14)26(37)23-18(34)9-17(33)10-21(23)40-27/h1-11,22,27,31-36,39H,12H2/t22-,27-,30+/m0/s1
• InChIKey: HIXUGDLFSUNOJA-MVQDXTSDSA-N
• XLogP: 3.53
• TPSA: 194.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.50
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5,7-dihydroxy-3-(4-hydroxyphenyl)-2-[(2R)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one?

The IUPAC name of (2S,3R)-5,7-dihydroxy-3-(4-hydroxyphenyl)-2-[(2R)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one (CID 163104274) is (2S,3R)-5,7-dihydroxy-3-(4-hydroxyphenyl)-2-[(2R)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2S,3R)-5,7-dihydroxy-3-(4-hydroxyphenyl)-2-[(2R)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one?

The canonical SMILES for (2S,3R)-5,7-dihydroxy-3-(4-hydroxyphenyl)-2-[(2R)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one is O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cc(O)c3c2O[C@](O)(Cc2ccc(O)cc2)C3=O)[C@H]1c1ccc(O)cc1.

What is the InChIKey of (2S,3R)-5,7-dihydroxy-3-(4-hydroxyphenyl)-2-[(2R)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one?

The InChIKey is HIXUGDLFSUNOJA-MVQDXTSDSA-N. The full InChI is InChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)12-30(39)29(38)25-20(36)11-19(35)24(28(25)41-30)27-22(14-3-7-16(32)8-4-14)26(37)23-18(34)9-17(33)10-21(23)40-27/h1-11,22,27,31-36,39H,12H2/t22-,27-,30+/m0/s1.

What are the key properties of (2S,3R)-5,7-dihydroxy-3-(4-hydroxyphenyl)-2-[(2R)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one?

(2S,3R)-5,7-dihydroxy-3-(4-hydroxyphenyl)-2-[(2R)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one has a molecular weight of 558.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-5,7-dihydroxy-3-(4-hydroxyphenyl)-2-[(2R)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163104274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).