5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one

C27H30O14 — CID 100929561

About 5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one

5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one (PubChem CID 100929561) has the molecular formula C27H30O14 and a molecular weight of 578.52 g/mol. Its IUPAC name is 5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one.

Molecular Properties

• Compound Name: 5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
• PubChem CID: 100929561
• Molecular Formula: C27H30O14
• Molecular Weight: 578.52 g/mol
• Exact Mass: 578.16
• IUPAC Name: 5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](c3cc(O)cc4oc(-c5ccc(O)c(O)c5)cc(=O)c34)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H30O14/c1-9-20(33)21(34)24(37)27(38-9)41-26-18(8-28)40-25(22(35)23(26)36)12-5-11(29)6-17-19(12)15(32)7-16(39-17)10-2-3-13(30)14(31)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23+,24+,25-,26+,27-/m0/s1
• InChIKey: IIPHVLZKVQLNRW-MGVOHKHHSA-N
• XLogP: -1.06
• TPSA: 239.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one?

The IUPAC name of 5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one (CID 100929561) is 5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one.

What is the SMILES notation for 5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one?

The canonical SMILES for 5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one is C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](c3cc(O)cc4oc(-c5ccc(O)c(O)c5)cc(=O)c34)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one?

The InChIKey is IIPHVLZKVQLNRW-MGVOHKHHSA-N. The full InChI is InChI=1S/C27H30O14/c1-9-20(33)21(34)24(37)27(38-9)41-26-18(8-28)40-25(22(35)23(26)36)12-5-11(29)6-17-19(12)15(32)7-16(39-17)10-2-3-13(30)14(31)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23+,24+,25-,26+,27-/m0/s1.

What are the key properties of 5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one?

5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one has a molecular weight of 578.52 g/mol, XLogP of -1.06, 5 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one is sourced from PubChem (CID 100929561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).