7-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S)-3-hydroxyoxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

C25H26O12 — CID 138107056

About 7-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S)-3-hydroxyoxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

7-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S)-3-hydroxyoxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 138107056) has the molecular formula C25H26O12 and a molecular weight of 518.47 g/mol. Its IUPAC name is 7-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S)-3-hydroxyoxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 7-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S)-3-hydroxyoxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
• PubChem CID: 138107056
• Molecular Formula: C25H26O12
• Molecular Weight: 518.47 g/mol
• Exact Mass: 518.14
• IUPAC Name: 7-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S)-3-hydroxyoxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@H]3OCC[C@@H]3O)cc(O)c12
• InChI: InChI=1S/C25H26O12/c26-10-19-21(31)22(32)23(37-24-14(28)5-6-33-24)25(36-19)34-13-7-15(29)20-16(30)9-17(35-18(20)8-13)11-1-3-12(27)4-2-11/h1-4,7-9,14,19,21-29,31-32H,5-6,10H2/t14-,19-,21+,22+,23+,24+,25-/m0/s1
• InChIKey: NMSVBJQRZCOROK-XHZFZMEOSA-N
• XLogP: 0.18
• TPSA: 188.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S)-3-hydroxyoxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one?

The IUPAC name of 7-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S)-3-hydroxyoxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one (CID 138107056) is 7-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S)-3-hydroxyoxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one.

What is the SMILES notation for 7-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S)-3-hydroxyoxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one?

The canonical SMILES for 7-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S)-3-hydroxyoxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one is O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@H]3OCC[C@@H]3O)cc(O)c12.

What is the InChIKey of 7-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S)-3-hydroxyoxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one?

The InChIKey is NMSVBJQRZCOROK-XHZFZMEOSA-N. The full InChI is InChI=1S/C25H26O12/c26-10-19-21(31)22(32)23(37-24-14(28)5-6-33-24)25(36-19)34-13-7-15(29)20-16(30)9-17(35-18(20)8-13)11-1-3-12(27)4-2-11/h1-4,7-9,14,19,21-29,31-32H,5-6,10H2/t14-,19-,21+,22+,23+,24+,25-/m0/s1.

What are the key properties of 7-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S)-3-hydroxyoxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one?

7-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S)-3-hydroxyoxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 518.47 g/mol, XLogP of 0.18, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S)-3-hydroxyoxolan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 138107056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).