(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

C36H36O16 — CID 162935640

About (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 162935640) has the molecular formula C36H36O16 and a molecular weight of 724.67 g/mol. Its IUPAC name is (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• PubChem CID: 162935640
• Molecular Formula: C36H36O16
• Molecular Weight: 724.67 g/mol
• Exact Mass: 724.20
• IUPAC Name: (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES: C[C@@H]1O[C@@H](O[C@H]2Cc3c(O)cc(O)c([C@@H]4c5c(O)cc(O)cc5O[C@H](c5ccc(O)c(O)c5)[C@H]4O)c3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C36H36O16/c1-12-29(45)31(47)32(48)36(49-12)51-25-10-16-19(40)11-23(44)27(35(16)52-33(25)13-2-4-17(38)20(41)6-13)28-26-22(43)8-15(37)9-24(26)50-34(30(28)46)14-3-5-18(39)21(42)7-14/h2-9,11-12,25,28-34,36-48H,10H2,1H3/t12-,25-,28-,29-,30-,31+,32+,33+,34+,36-/m0/s1
• InChIKey: XBRSICOAWYDAMP-ZTJMGTCPSA-N
• XLogP: 1.85
• TPSA: 279.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.67
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

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 (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The IUPAC name of (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 162935640) is (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The canonical SMILES for (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is C[C@@H]1O[C@@H](O[C@H]2Cc3c(O)cc(O)c([C@@H]4c5c(O)cc(O)cc5O[C@H](c5ccc(O)c(O)c5)[C@H]4O)c3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The InChIKey is XBRSICOAWYDAMP-ZTJMGTCPSA-N. The full InChI is InChI=1S/C36H36O16/c1-12-29(45)31(47)32(48)36(49-12)51-25-10-16-19(40)11-23(44)27(35(16)52-33(25)13-2-4-17(38)20(41)6-13)28-26-22(43)8-15(37)9-24(26)50-34(30(28)46)14-3-5-18(39)21(42)7-14/h2-9,11-12,25,28-34,36-48H,10H2,1H3/t12-,25-,28-,29-,30-,31+,32+,33+,34+,36-/m0/s1.

What are the key properties of (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 724.67 g/mol, XLogP of 1.85, 5 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 162935640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).