[(2S,3S,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

C34H34O19 — CID 163185442

About [(2S,3S,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

[(2S,3S,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 163185442) has the molecular formula C34H34O19 and a molecular weight of 746.63 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 163185442
• Molecular Formula: C34H34O19
• Molecular Weight: 746.63 g/mol
• Exact Mass: 746.17
• IUPAC Name: [(2S,3S,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(=O)cc-4oc3-c3ccc(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C34H34O19/c1-11-24(41)27(44)29(46)33(49-11)48-10-23-26(43)28(45)31(53-32(47)13-5-19(39)25(42)20(40)6-13)34(52-23)51-22-9-15-17(37)7-14(35)8-21(15)50-30(22)12-2-3-16(36)18(38)4-12/h2-9,11,23-24,26-29,31,33-34,36-46H,10H2,1H3/t11-,23+,24-,26+,27-,28+,29+,31-,33+,34+/m0/s1
• InChIKey: NAQICDXBJDQESE-CEHBZMSSSA-N
• XLogP: -0.46
• TPSA: 315.96 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.63
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

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 [(2S,3S,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2S,3S,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate (CID 163185442) is [(2S,3S,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate.

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

The canonical SMILES for [(2S,3S,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate is C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(=O)cc-4oc3-c3ccc(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O.

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

The InChIKey is NAQICDXBJDQESE-CEHBZMSSSA-N. The full InChI is InChI=1S/C34H34O19/c1-11-24(41)27(44)29(46)33(49-11)48-10-23-26(43)28(45)31(53-32(47)13-5-19(39)25(42)20(40)6-13)34(52-23)51-22-9-15-17(37)7-14(35)8-21(15)50-30(22)12-2-3-16(36)18(38)4-12/h2-9,11,23-24,26-29,31,33-34,36-46H,10H2,1H3/t11-,23+,24-,26+,27-,28+,29+,31-,33+,34+/m0/s1.

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

[(2S,3S,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 746.63 g/mol, XLogP of -0.46, 8 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163185442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).