(2R)-2-[6-[6-(2,3-dihydroxy-4-propan-2-ylphenyl)hexoxy]naphthalen-2-yl]propanoic acid

C28H34O5 — CID 70361251

About (2R)-2-[6-[6-(2,3-dihydroxy-4-propan-2-ylphenyl)hexoxy]naphthalen-2-yl]propanoic acid

(2R)-2-[6-[6-(2,3-dihydroxy-4-propan-2-ylphenyl)hexoxy]naphthalen-2-yl]propanoic acid (PubChem CID 70361251) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is (2R)-2-[6-[6-(2,3-dihydroxy-4-propan-2-ylphenyl)hexoxy]naphthalen-2-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[6-[6-(2,3-dihydroxy-4-propan-2-ylphenyl)hexoxy]naphthalen-2-yl]propanoic acid
• PubChem CID: 70361251
• Molecular Formula: C28H34O5
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.24
• IUPAC Name: (2R)-2-[6-[6-(2,3-dihydroxy-4-propan-2-ylphenyl)hexoxy]naphthalen-2-yl]propanoic acid
• SMILES: CC(C)c1ccc(CCCCCCOc2ccc3cc([C@@H](C)C(=O)O)ccc3c2)c(O)c1O
• InChI: InChI=1S/C28H34O5/c1-18(2)25-14-12-20(26(29)27(25)30)8-6-4-5-7-15-33-24-13-11-22-16-21(19(3)28(31)32)9-10-23(22)17-24/h9-14,16-19,29-30H,4-8,15H2,1-3H3,(H,31,32)/t19-/m1/s1
• InChIKey: DKIXMURIFHYCRK-LJQANCHMSA-N
• XLogP: 6.74
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[6-(2,3-dihydroxy-4-propan-2-ylphenyl)hexoxy]naphthalen-2-yl]propanoic acid?

The IUPAC name of (2R)-2-[6-[6-(2,3-dihydroxy-4-propan-2-ylphenyl)hexoxy]naphthalen-2-yl]propanoic acid (CID 70361251) is (2R)-2-[6-[6-(2,3-dihydroxy-4-propan-2-ylphenyl)hexoxy]naphthalen-2-yl]propanoic acid.

What is the SMILES notation for (2R)-2-[6-[6-(2,3-dihydroxy-4-propan-2-ylphenyl)hexoxy]naphthalen-2-yl]propanoic acid?

The canonical SMILES for (2R)-2-[6-[6-(2,3-dihydroxy-4-propan-2-ylphenyl)hexoxy]naphthalen-2-yl]propanoic acid is CC(C)c1ccc(CCCCCCOc2ccc3cc([C@@H](C)C(=O)O)ccc3c2)c(O)c1O.

What is the InChIKey of (2R)-2-[6-[6-(2,3-dihydroxy-4-propan-2-ylphenyl)hexoxy]naphthalen-2-yl]propanoic acid?

The InChIKey is DKIXMURIFHYCRK-LJQANCHMSA-N. The full InChI is InChI=1S/C28H34O5/c1-18(2)25-14-12-20(26(29)27(25)30)8-6-4-5-7-15-33-24-13-11-22-16-21(19(3)28(31)32)9-10-23(22)17-24/h9-14,16-19,29-30H,4-8,15H2,1-3H3,(H,31,32)/t19-/m1/s1.

What are the key properties of (2R)-2-[6-[6-(2,3-dihydroxy-4-propan-2-ylphenyl)hexoxy]naphthalen-2-yl]propanoic acid?

(2R)-2-[6-[6-(2,3-dihydroxy-4-propan-2-ylphenyl)hexoxy]naphthalen-2-yl]propanoic acid has a molecular weight of 450.58 g/mol, XLogP of 6.74, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[6-[6-(2,3-dihydroxy-4-propan-2-ylphenyl)hexoxy]naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 70361251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).