(2R,3R,4R)-4-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dihydroxyphenyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol

C29H24O8 — CID 162901895

About (2R,3R,4R)-4-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dihydroxyphenyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol

(2R,3R,4R)-4-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dihydroxyphenyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol (PubChem CID 162901895) has the molecular formula C29H24O8 and a molecular weight of 500.50 g/mol. Its IUPAC name is (2R,3R,4R)-4-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dihydroxyphenyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol.

Molecular Properties

• Compound Name: (2R,3R,4R)-4-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dihydroxyphenyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
• PubChem CID: 162901895
• Molecular Formula: C29H24O8
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.15
• IUPAC Name: (2R,3R,4R)-4-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dihydroxyphenyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
• SMILES: Oc1ccc([C@H]2Oc3cc(O)ccc3[C@H](c3c(O)cc(O)cc3C=Cc3ccc(O)c(O)c3)[C@H]2O)cc1
• InChI: InChI=1S/C29H24O8/c30-18-6-4-16(5-7-18)29-28(36)27(21-9-8-19(31)14-25(21)37-29)26-17(12-20(32)13-24(26)35)3-1-15-2-10-22(33)23(34)11-15/h1-14,27-36H/t27-,28-,29-/m1/s1
• InChIKey: QYHYXEIJGHPGEJ-MPFGFTFXSA-N
• XLogP: 4.72
• TPSA: 150.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dihydroxyphenyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol?

The IUPAC name of (2R,3R,4R)-4-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dihydroxyphenyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol (CID 162901895) is (2R,3R,4R)-4-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dihydroxyphenyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol.

What is the SMILES notation for (2R,3R,4R)-4-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dihydroxyphenyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol?

The canonical SMILES for (2R,3R,4R)-4-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dihydroxyphenyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol is Oc1ccc([C@H]2Oc3cc(O)ccc3[C@H](c3c(O)cc(O)cc3C=Cc3ccc(O)c(O)c3)[C@H]2O)cc1.

What is the InChIKey of (2R,3R,4R)-4-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dihydroxyphenyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol?

The InChIKey is QYHYXEIJGHPGEJ-MPFGFTFXSA-N. The full InChI is InChI=1S/C29H24O8/c30-18-6-4-16(5-7-18)29-28(36)27(21-9-8-19(31)14-25(21)37-29)26-17(12-20(32)13-24(26)35)3-1-15-2-10-22(33)23(34)11-15/h1-14,27-36H/t27-,28-,29-/m1/s1.

What are the key properties of (2R,3R,4R)-4-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dihydroxyphenyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol?

(2R,3R,4R)-4-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dihydroxyphenyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol has a molecular weight of 500.50 g/mol, XLogP of 4.72, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-4-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dihydroxyphenyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol is sourced from PubChem (CID 162901895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).