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

C30H26O12 — CID 101051683

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

(2R,4S)-4-[[(2R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7,8-triol (PubChem CID 101051683) has the molecular formula C30H26O12 and a molecular weight of 578.53 g/mol. Its IUPAC name is (2R,4S)-4-[[(2R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7,8-triol.

Molecular Properties

• Compound Name: (2R,4S)-4-[[(2R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7,8-triol
• PubChem CID: 101051683
• Molecular Formula: C30H26O12
• Molecular Weight: 578.53 g/mol
• Exact Mass: 578.14
• IUPAC Name: (2R,4S)-4-[[(2R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7,8-triol
• SMILES: Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](O[C@H]3c4ccc(O)c(O)c4O[C@H](c4ccc(O)c(O)c4)C3O)C2O)cc1
• InChI: InChI=1S/C30H26O12/c31-14-4-1-12(2-5-14)25-23(38)29(15-6-9-18(33)21(36)27(15)40-25)42-30-16-7-10-19(34)22(37)28(16)41-26(24(30)39)13-3-8-17(32)20(35)11-13/h1-11,23-26,29-39H/t23?,24?,25-,26-,29+,30+/m1/s1
• InChIKey: JKYOAXJUOXSWNA-SFVZLCSASA-N
• XLogP: 3.41
• TPSA: 209.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.53
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of (2R,4S)-4-[[(2R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7,8-triol (CID 101051683) is (2R,4S)-4-[[(2R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7,8-triol.

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

The canonical SMILES for (2R,4S)-4-[[(2R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7,8-triol is Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](O[C@H]3c4ccc(O)c(O)c4O[C@H](c4ccc(O)c(O)c4)C3O)C2O)cc1.

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

The InChIKey is JKYOAXJUOXSWNA-SFVZLCSASA-N. The full InChI is InChI=1S/C30H26O12/c31-14-4-1-12(2-5-14)25-23(38)29(15-6-9-18(33)21(36)27(15)40-25)42-30-16-7-10-19(34)22(37)28(16)41-26(24(30)39)13-3-8-17(32)20(35)11-13/h1-11,23-26,29-39H/t23?,24?,25-,26-,29+,30+/m1/s1.

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

(2R,4S)-4-[[(2R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7,8-triol has a molecular weight of 578.53 g/mol, XLogP of 3.41, 4 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-[[(2R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7,8-triol is sourced from PubChem (CID 101051683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).