5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

C25H28O13 — CID 90657483

About 5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (PubChem CID 90657483) has the molecular formula C25H28O13 and a molecular weight of 536.49 g/mol. Its IUPAC name is 5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• PubChem CID: 90657483
• Molecular Formula: C25H28O13
• Molecular Weight: 536.49 g/mol
• Exact Mass: 536.15
• IUPAC Name: 5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• SMILES: COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C25H28O13/c1-32-11-6-5-10(7-12(11)37-25-21(31)20(30)17(27)15(9-26)38-25)22-24(35-4)19(29)16-13(36-22)8-14(33-2)23(34-3)18(16)28/h5-8,15,17,20-21,25-28,30-31H,9H2,1-4H3/t15-,17-,20+,21-,25-/m1/s1
• InChIKey: XLAIEMDZJHCSTR-STBHGANZSA-N
• XLogP: 0.38
• TPSA: 186.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.49
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?

The IUPAC name of 5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (CID 90657483) is 5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.

What is the SMILES notation for 5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?

The canonical SMILES for 5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?

The InChIKey is XLAIEMDZJHCSTR-STBHGANZSA-N. The full InChI is InChI=1S/C25H28O13/c1-32-11-6-5-10(7-12(11)37-25-21(31)20(30)17(27)15(9-26)38-25)22-24(35-4)19(29)16-13(36-22)8-14(33-2)23(34-3)18(16)28/h5-8,15,17,20-21,25-28,30-31H,9H2,1-4H3/t15-,17-,20+,21-,25-/m1/s1.

What are the key properties of 5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?

5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one has a molecular weight of 536.49 g/mol, XLogP of 0.38, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is sourced from PubChem (CID 90657483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).