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

C26H24O10 — CID 53241146

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

(2R,3R)-2-[5-ethoxy-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one (PubChem CID 53241146) has the molecular formula C26H24O10 and a molecular weight of 496.47 g/mol. Its IUPAC name is (2R,3R)-2-[5-ethoxy-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2R,3R)-2-[5-ethoxy-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
• PubChem CID: 53241146
• Molecular Formula: C26H24O10
• Molecular Weight: 496.47 g/mol
• Exact Mass: 496.14
• IUPAC Name: (2R,3R)-2-[5-ethoxy-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
• SMILES: CCOc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc2c1OC(CO)C(c1ccc(O)cc1)O2
• InChI: InChI=1S/C26H24O10/c1-2-33-18-7-13(25-23(32)22(31)21-16(30)9-15(29)10-17(21)34-25)8-19-26(18)36-20(11-27)24(35-19)12-3-5-14(28)6-4-12/h3-10,20,23-25,27-30,32H,2,11H2,1H3/t20?,23-,24?,25+/m0/s1
• InChIKey: XMTIWFGWFFHQSX-DBMPWETRSA-N
• XLogP: 2.75
• TPSA: 155.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.47
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-2-[5-ethoxy-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one (CID 53241146) is (2R,3R)-2-[5-ethoxy-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one.

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

The canonical SMILES for (2R,3R)-2-[5-ethoxy-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one is CCOc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc2c1OC(CO)C(c1ccc(O)cc1)O2.

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

The InChIKey is XMTIWFGWFFHQSX-DBMPWETRSA-N. The full InChI is InChI=1S/C26H24O10/c1-2-33-18-7-13(25-23(32)22(31)21-16(30)9-15(29)10-17(21)34-25)8-19-26(18)36-20(11-27)24(35-19)12-3-5-14(28)6-4-12/h3-10,20,23-25,27-30,32H,2,11H2,1H3/t20?,23-,24?,25+/m0/s1.

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

(2R,3R)-2-[5-ethoxy-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 496.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-[5-ethoxy-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 53241146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).