7-[(2R,3S,5R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one

C26H28O15 — CID 89041775

About 7-[(2R,3S,5R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one

7-[(2R,3S,5R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one (PubChem CID 89041775) has the molecular formula C26H28O15 and a molecular weight of 580.50 g/mol. Its IUPAC name is 7-[(2R,3S,5R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one.

Molecular Properties

• Compound Name: 7-[(2R,3S,5R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one
• PubChem CID: 89041775
• Molecular Formula: C26H28O15
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.14
• IUPAC Name: 7-[(2R,3S,5R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one
• SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@H]3OC(COC4OC[C@](O)(CO)[C@H]4O)[C@H](O)C(O)[C@@H]3O)cc(O)c12
• InChI: InChI=1S/C26H28O15/c27-8-26(36)9-38-25(23(26)35)37-7-18-20(32)21(33)22(34)24(41-18)39-11-4-14(30)19-15(31)6-16(40-17(19)5-11)10-1-2-12(28)13(29)3-10/h1-6,18,20-25,27-30,32-36H,7-9H2/t18?,20-,21?,22-,23-,24-,25?,26+/m0/s1
• InChIKey: CNKAEXQTIMWDBP-OYLYFUHXSA-N
• XLogP: -1.78
• TPSA: 249.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.50
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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 7-[(2R,3S,5R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one?

The IUPAC name of 7-[(2R,3S,5R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one (CID 89041775) is 7-[(2R,3S,5R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one.

What is the SMILES notation for 7-[(2R,3S,5R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one?

The canonical SMILES for 7-[(2R,3S,5R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one is O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@H]3OC(COC4OC[C@](O)(CO)[C@H]4O)[C@H](O)C(O)[C@@H]3O)cc(O)c12.

What is the InChIKey of 7-[(2R,3S,5R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one?

The InChIKey is CNKAEXQTIMWDBP-OYLYFUHXSA-N. The full InChI is InChI=1S/C26H28O15/c27-8-26(36)9-38-25(23(26)35)37-7-18-20(32)21(33)22(34)24(41-18)39-11-4-14(30)19-15(31)6-16(40-17(19)5-11)10-1-2-12(28)13(29)3-10/h1-6,18,20-25,27-30,32-36H,7-9H2/t18?,20-,21?,22-,23-,24-,25?,26+/m0/s1.

What are the key properties of 7-[(2R,3S,5R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one?

7-[(2R,3S,5R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one has a molecular weight of 580.50 g/mol, XLogP of -1.78, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R,3S,5R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one is sourced from PubChem (CID 89041775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).