(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one

C26H24O11 — CID 44514220

About (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one

(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one (PubChem CID 44514220) has the molecular formula C26H24O11 and a molecular weight of 512.47 g/mol. Its IUPAC name is (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one
• PubChem CID: 44514220
• Molecular Formula: C26H24O11
• Molecular Weight: 512.47 g/mol
• Exact Mass: 512.13
• IUPAC Name: (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one
• SMILES: COc1cc([C@@H]2Oc3cccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3O[C@H]2CO)cc(OC)c1O
• InChI: InChI=1S/C26H24O11/c1-33-17-6-11(7-18(34-2)21(17)30)24-19(10-27)37-25-13(4-3-5-15(25)35-24)26-23(32)22(31)20-14(29)8-12(28)9-16(20)36-26/h3-9,19,23-24,26-30,32H,10H2,1-2H3/t19-,23-,24-,26+/m0/s1
• InChIKey: TTZRERCGATUUAA-HAZMWSEJSA-N
• XLogP: 2.37
• TPSA: 164.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one?

The IUPAC name of (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one (CID 44514220) is (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one?

The canonical SMILES for (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one is COc1cc([C@@H]2Oc3cccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3O[C@H]2CO)cc(OC)c1O.

What is the InChIKey of (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one?

The InChIKey is TTZRERCGATUUAA-HAZMWSEJSA-N. The full InChI is InChI=1S/C26H24O11/c1-33-17-6-11(7-18(34-2)21(17)30)24-19(10-27)37-25-13(4-3-5-15(25)35-24)26-23(32)22(31)20-14(29)8-12(28)9-16(20)36-26/h3-9,19,23-24,26-30,32H,10H2,1-2H3/t19-,23-,24-,26+/m0/s1.

What are the key properties of (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one?

(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one has a molecular weight of 512.47 g/mol, XLogP of 2.37, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 44514220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).