1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one

C22H26O10 — CID 101049645

About 1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one

1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 101049645) has the molecular formula C22H26O10 and a molecular weight of 450.44 g/mol. Its IUPAC name is 1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
• PubChem CID: 101049645
• Molecular Formula: C22H26O10
• Molecular Weight: 450.44 g/mol
• Exact Mass: 450.15
• IUPAC Name: 1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
• SMILES: CO[C@@H]1[C@@H](O)[C@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C22H26O10/c1-30-21-19(28)17(10-23)32-22(20(21)29)31-16-9-13(25)8-15(27)18(16)14(26)7-4-11-2-5-12(24)6-3-11/h2-3,5-6,8-9,17,19-25,27-29H,4,7,10H2,1H3/t17-,19-,20-,21+,22-/m1/s1
• InChIKey: QFUQUZDKFKPDFP-OHLDOZIISA-N
• XLogP: 0.45
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.44
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one?

The IUPAC name of 1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one (CID 101049645) is 1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one.

What is the SMILES notation for 1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one?

The canonical SMILES for 1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one is CO[C@@H]1[C@@H](O)[C@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)O[C@H](CO)[C@H]1O.

What is the InChIKey of 1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one?

The InChIKey is QFUQUZDKFKPDFP-OHLDOZIISA-N. The full InChI is InChI=1S/C22H26O10/c1-30-21-19(28)17(10-23)32-22(20(21)29)31-16-9-13(25)8-15(27)18(16)14(26)7-4-11-2-5-12(24)6-3-11/h2-3,5-6,8-9,17,19-25,27-29H,4,7,10H2,1H3/t17-,19-,20-,21+,22-/m1/s1.

What are the key properties of 1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one?

1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 450.44 g/mol, XLogP of 0.45, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 101049645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).