(2R)-3-(3,4-dihydroxyphenyl)-2-[3-[7-(3,4-dihydroxyphenyl)-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]propanoic acid

C28H22O10 — CID 163071923

About (2R)-3-(3,4-dihydroxyphenyl)-2-[3-[7-(3,4-dihydroxyphenyl)-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]propanoic acid

(2R)-3-(3,4-dihydroxyphenyl)-2-[3-[7-(3,4-dihydroxyphenyl)-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]propanoic acid (PubChem CID 163071923) has the molecular formula C28H22O10 and a molecular weight of 518.47 g/mol. Its IUPAC name is (2R)-3-(3,4-dihydroxyphenyl)-2-[3-[7-(3,4-dihydroxyphenyl)-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-(3,4-dihydroxyphenyl)-2-[3-[7-(3,4-dihydroxyphenyl)-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]propanoic acid
• PubChem CID: 163071923
• Molecular Formula: C28H22O10
• Molecular Weight: 518.47 g/mol
• Exact Mass: 518.12
• IUPAC Name: (2R)-3-(3,4-dihydroxyphenyl)-2-[3-[7-(3,4-dihydroxyphenyl)-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]propanoic acid
• SMILES: O=C(C=Cc1cc(O)c(O)c2ccc(-c3ccc(O)c(O)c3)cc12)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
• InChI: InChI=1S/C28H22O10/c29-20-6-1-14(9-22(20)31)10-25(28(36)37)38-26(34)8-4-17-13-24(33)27(35)18-5-2-15(11-19(17)18)16-3-7-21(30)23(32)12-16/h1-9,11-13,25,29-33,35H,10H2,(H,36,37)/t25-/m1/s1
• InChIKey: KJQSLBDGFDGSOC-RUZDIDTESA-N
• XLogP: 3.99
• TPSA: 184.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,4-dihydroxyphenyl)-2-[3-[7-(3,4-dihydroxyphenyl)-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]propanoic acid?

The IUPAC name of (2R)-3-(3,4-dihydroxyphenyl)-2-[3-[7-(3,4-dihydroxyphenyl)-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]propanoic acid (CID 163071923) is (2R)-3-(3,4-dihydroxyphenyl)-2-[3-[7-(3,4-dihydroxyphenyl)-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]propanoic acid.

What is the SMILES notation for (2R)-3-(3,4-dihydroxyphenyl)-2-[3-[7-(3,4-dihydroxyphenyl)-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]propanoic acid?

The canonical SMILES for (2R)-3-(3,4-dihydroxyphenyl)-2-[3-[7-(3,4-dihydroxyphenyl)-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]propanoic acid is O=C(C=Cc1cc(O)c(O)c2ccc(-c3ccc(O)c(O)c3)cc12)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O.

What is the InChIKey of (2R)-3-(3,4-dihydroxyphenyl)-2-[3-[7-(3,4-dihydroxyphenyl)-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]propanoic acid?

The InChIKey is KJQSLBDGFDGSOC-RUZDIDTESA-N. The full InChI is InChI=1S/C28H22O10/c29-20-6-1-14(9-22(20)31)10-25(28(36)37)38-26(34)8-4-17-13-24(33)27(35)18-5-2-15(11-19(17)18)16-3-7-21(30)23(32)12-16/h1-9,11-13,25,29-33,35H,10H2,(H,36,37)/t25-/m1/s1.

What are the key properties of (2R)-3-(3,4-dihydroxyphenyl)-2-[3-[7-(3,4-dihydroxyphenyl)-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]propanoic acid?

(2R)-3-(3,4-dihydroxyphenyl)-2-[3-[7-(3,4-dihydroxyphenyl)-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]propanoic acid has a molecular weight of 518.47 g/mol, XLogP of 3.99, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(3,4-dihydroxyphenyl)-2-[3-[7-(3,4-dihydroxyphenyl)-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]propanoic acid is sourced from PubChem (CID 163071923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).