(2R,3R)-3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-(4-hydroxy-3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one

C31H26O10 — CID 46935977

About (2R,3R)-3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-(4-hydroxy-3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one

(2R,3R)-3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-(4-hydroxy-3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one (PubChem CID 46935977) has the molecular formula C31H26O10 and a molecular weight of 558.54 g/mol. Its IUPAC name is (2R,3R)-3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-(4-hydroxy-3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2R,3R)-3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-(4-hydroxy-3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
• PubChem CID: 46935977
• Molecular Formula: C31H26O10
• Molecular Weight: 558.54 g/mol
• Exact Mass: 558.15
• IUPAC Name: (2R,3R)-3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-(4-hydroxy-3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
• SMILES: O=C1c2c(O)cc(O)cc2O[C@H](c2ccc3c(c2)OC(CO)C(c2ccc(O)c(OCc4ccccc4)c2)O3)[C@H]1O
• InChI: InChI=1S/C31H26O10/c32-14-26-30(17-6-8-20(34)23(10-17)38-15-16-4-2-1-3-5-16)40-22-9-7-18(11-24(22)39-26)31-29(37)28(36)27-21(35)12-19(33)13-25(27)41-31/h1-13,26,29-35,37H,14-15H2/t26?,29-,30?,31+/m0/s1
• InChIKey: NBIWNBLHCPAWEN-LKWFTVCJSA-N
• XLogP: 3.93
• TPSA: 155.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-(4-hydroxy-3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one?

The IUPAC name of (2R,3R)-3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-(4-hydroxy-3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one (CID 46935977) is (2R,3R)-3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-(4-hydroxy-3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2R,3R)-3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-(4-hydroxy-3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one?

The canonical SMILES for (2R,3R)-3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-(4-hydroxy-3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one is O=C1c2c(O)cc(O)cc2O[C@H](c2ccc3c(c2)OC(CO)C(c2ccc(O)c(OCc4ccccc4)c2)O3)[C@H]1O.

What is the InChIKey of (2R,3R)-3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-(4-hydroxy-3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one?

The InChIKey is NBIWNBLHCPAWEN-LKWFTVCJSA-N. The full InChI is InChI=1S/C31H26O10/c32-14-26-30(17-6-8-20(34)23(10-17)38-15-16-4-2-1-3-5-16)40-22-9-7-18(11-24(22)39-26)31-29(37)28(36)27-21(35)12-19(33)13-25(27)41-31/h1-13,26,29-35,37H,14-15H2/t26?,29-,30?,31+/m0/s1.

What are the key properties of (2R,3R)-3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-(4-hydroxy-3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one?

(2R,3R)-3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-(4-hydroxy-3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one has a molecular weight of 558.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-(4-hydroxy-3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 46935977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).