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

C30H26O13 — CID 162972719

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

(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-3,4-dihydro-2H-chromene-3,7,8-triol (PubChem CID 162972719) has the molecular formula C30H26O13 and a molecular weight of 594.53 g/mol. Its IUPAC name is (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-3,4-dihydro-2H-chromene-3,7,8-triol.

Molecular Properties

• Compound Name: (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-3,4-dihydro-2H-chromene-3,7,8-triol
• PubChem CID: 162972719
• Molecular Formula: C30H26O13
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.14
• IUPAC Name: (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-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)[C@@H]3O)[C@H]2O)cc1O
• InChI: InChI=1S/C30H26O13/c31-15-5-1-11(9-19(15)35)25-23(39)29(13-3-7-17(33)21(37)27(13)41-25)43-30-14-4-8-18(34)22(38)28(14)42-26(24(30)40)12-2-6-16(32)20(36)10-12/h1-10,23-26,29-40H/t23-,24-,25+,26+,29-,30+/m0/s1
• InChIKey: KBCIHRRYAIBEDE-FAJYKJGGSA-N
• XLogP: 3.12
• TPSA: 229.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-3,4-dihydro-2H-chromene-3,7,8-triol (CID 162972719) is (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-3,4-dihydro-2H-chromene-3,7,8-triol.

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

The canonical SMILES for (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-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)[C@@H]3O)[C@H]2O)cc1O.

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

The InChIKey is KBCIHRRYAIBEDE-FAJYKJGGSA-N. The full InChI is InChI=1S/C30H26O13/c31-15-5-1-11(9-19(15)35)25-23(39)29(13-3-7-17(33)21(37)27(13)41-25)43-30-14-4-8-18(34)22(38)28(14)42-26(24(30)40)12-2-6-16(32)20(36)10-12/h1-10,23-26,29-40H/t23-,24-,25+,26+,29-,30+/m0/s1.

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

(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-3,4-dihydro-2H-chromene-3,7,8-triol has a molecular weight of 594.53 g/mol, XLogP of 3.12, 4 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-3,4-dihydro-2H-chromene-3,7,8-triol is sourced from PubChem (CID 162972719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).