2-(3,4-dihydroxyphenyl)-3-[(2S,5S)-3,4-dihydroxy-5-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one

C33H40O21 — CID 54186749

About 2-(3,4-dihydroxyphenyl)-3-[(2S,5S)-3,4-dihydroxy-5-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one

2-(3,4-dihydroxyphenyl)-3-[(2S,5S)-3,4-dihydroxy-5-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one (PubChem CID 54186749) has the molecular formula C33H40O21 and a molecular weight of 772.66 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3-[(2S,5S)-3,4-dihydroxy-5-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-3-[(2S,5S)-3,4-dihydroxy-5-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one
• PubChem CID: 54186749
• Molecular Formula: C33H40O21
• Molecular Weight: 772.66 g/mol
• Exact Mass: 772.21
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3-[(2S,5S)-3,4-dihydroxy-5-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one
• SMILES: CC1O[C@@H](OCC2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)[C@@H]2O[C@H]2OC(CO)[C@@H](O)C(O)C2O)C(O)C(O)[C@H]1O
• InChI: InChI=1S/C33H40O21/c1-9-19(39)22(42)25(45)31(49-9)48-8-17-29(53-32-26(46)23(43)20(40)16(7-34)51-32)24(44)27(47)33(52-17)54-30-21(41)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-20,22-27,29,31-40,42-47H,7-8H2,1H3/t9?,16?,17?,19-,20+,22?,23?,24?,25?,26?,27?,29+,31+,32+,33-/m0/s1
• InChIKey: PFPQMWRASYNLMZ-FFPZCXQHSA-N
• XLogP: -3.86
• TPSA: 348.58 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.66
LogP ≤ 5	-3.86
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

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 2-(3,4-dihydroxyphenyl)-3-[(2S,5S)-3,4-dihydroxy-5-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-3-[(2S,5S)-3,4-dihydroxy-5-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one (CID 54186749) is 2-(3,4-dihydroxyphenyl)-3-[(2S,5S)-3,4-dihydroxy-5-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one.

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

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3-[(2S,5S)-3,4-dihydroxy-5-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one is CC1O[C@@H](OCC2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)[C@@H]2O[C@H]2OC(CO)[C@@H](O)C(O)C2O)C(O)C(O)[C@H]1O.

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

The InChIKey is PFPQMWRASYNLMZ-FFPZCXQHSA-N. The full InChI is InChI=1S/C33H40O21/c1-9-19(39)22(42)25(45)31(49-9)48-8-17-29(53-32-26(46)23(43)20(40)16(7-34)51-32)24(44)27(47)33(52-17)54-30-21(41)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-20,22-27,29,31-40,42-47H,7-8H2,1H3/t9?,16?,17?,19-,20+,22?,23?,24?,25?,26?,27?,29+,31+,32+,33-/m0/s1.

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

2-(3,4-dihydroxyphenyl)-3-[(2S,5S)-3,4-dihydroxy-5-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one has a molecular weight of 772.66 g/mol, XLogP of -3.86, 9 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-3-[(2S,5S)-3,4-dihydroxy-5-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 54186749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).