(2S,3R,4R)-2-(3,4-dihydroxyphenyl)-2-[[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol

C30H26O13 — CID 97298405

About (2S,3R,4R)-2-(3,4-dihydroxyphenyl)-2-[[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol

(2S,3R,4R)-2-(3,4-dihydroxyphenyl)-2-[[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol (PubChem CID 97298405) has the molecular formula C30H26O13 and a molecular weight of 594.53 g/mol. Its IUPAC name is (2S,3R,4R)-2-(3,4-dihydroxyphenyl)-2-[[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol.

Molecular Properties

• Compound Name: (2S,3R,4R)-2-(3,4-dihydroxyphenyl)-2-[[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol
• PubChem CID: 97298405
• Molecular Formula: C30H26O13
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.14
• IUPAC Name: (2S,3R,4R)-2-(3,4-dihydroxyphenyl)-2-[[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol
• SMILES: Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@H](O)[C@H]1O)C2
• InChI: InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2/t25-,27-,28+,29-,30-/m1/s1
• InChIKey: HGVVOUNEGQIPMS-LXRLAABLSA-N
• XLogP: 2.73
• 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	2.73
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 (2S,3R,4R)-2-(3,4-dihydroxyphenyl)-2-[[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol?

The IUPAC name of (2S,3R,4R)-2-(3,4-dihydroxyphenyl)-2-[[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol (CID 97298405) is (2S,3R,4R)-2-(3,4-dihydroxyphenyl)-2-[[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol.

What is the SMILES notation for (2S,3R,4R)-2-(3,4-dihydroxyphenyl)-2-[[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol?

The canonical SMILES for (2S,3R,4R)-2-(3,4-dihydroxyphenyl)-2-[[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol is Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@H](O)[C@H]1O)C2.

What is the InChIKey of (2S,3R,4R)-2-(3,4-dihydroxyphenyl)-2-[[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol?

The InChIKey is HGVVOUNEGQIPMS-LXRLAABLSA-N. The full InChI is InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2/t25-,27-,28+,29-,30-/m1/s1.

What are the key properties of (2S,3R,4R)-2-(3,4-dihydroxyphenyl)-2-[[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol?

(2S,3R,4R)-2-(3,4-dihydroxyphenyl)-2-[[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol has a molecular weight of 594.53 g/mol, XLogP of 2.73, 4 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-2-(3,4-dihydroxyphenyl)-2-[[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol is sourced from PubChem (CID 97298405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).