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-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one

C53H58O29 — CID 161171257

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-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methylphenyl)chromen-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;7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one (PubChem CID 161171257) has the molecular formula C53H58O29 and a molecular weight of 1159.02 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;7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methylphenyl)chromen-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;7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one
• PubChem CID: 161171257
• Molecular Formula: C53H58O29
• Molecular Weight: 1159.02 g/mol
• Exact Mass: 1158.31
• 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;7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one
• SMILES: Cc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)cc3o2)cc1O.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/C27H30O14.C26H28O15/c1-11-2-3-12(4-14(11)29)17-7-16(31)20-15(30)5-13(6-18(20)40-17)39-25-23(34)22(33)21(32)19(41-25)8-37-26-24(35)27(36,9-28)10-38-26;27-8-26(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/h2-7,19,21-26,28-30,32-36H,8-10H2,1H3;1-6,18,20-25,27-30,32-36H,7-9H2/t;18?,20-,21?,22-,23-,24-,25?,26+/m.0/s1
• InChIKey: UREZYAVDJKZEMY-LDEWYITFSA-N
• XLogP: -2.96
• TPSA: 478.17 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.02
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

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;7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methylphenyl)chromen-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;7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one (CID 161171257) 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;7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methylphenyl)chromen-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;7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methylphenyl)chromen-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;7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one is Cc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)cc3o2)cc1O.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;7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one?

The InChIKey is UREZYAVDJKZEMY-LDEWYITFSA-N. The full InChI is InChI=1S/C27H30O14.C26H28O15/c1-11-2-3-12(4-14(11)29)17-7-16(31)20-15(30)5-13(6-18(20)40-17)39-25-23(34)22(33)21(32)19(41-25)8-37-26-24(35)27(36,9-28)10-38-26;27-8-26(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/h2-7,19,21-26,28-30,32-36H,8-10H2,1H3;1-6,18,20-25,27-30,32-36H,7-9H2/t;18?,20-,21?,22-,23-,24-,25?,26+/m.0/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-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methylphenyl)chromen-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;7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one has a molecular weight of 1159.02 g/mol, XLogP of -2.96, 14 rotatable bonds, 17 hydrogen bond donors, and 29 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;7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one is sourced from PubChem (CID 161171257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).