2-[2-[(2S,3R,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid

C34H40O4 — CID 155988979

About 2-[2-[(2S,3R,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid

2-[2-[(2S,3R,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid (PubChem CID 155988979) has the molecular formula C34H40O4 and a molecular weight of 512.69 g/mol. Its IUPAC name is 2-[2-[(2S,3R,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2S,3R,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid
• PubChem CID: 155988979
• Molecular Formula: C34H40O4
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.29
• IUPAC Name: 2-[2-[(2S,3R,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid
• SMILES: C=C(C)[C@H]1C[C@H](c2ccc(C)cc2C)[C@H](C)O[C@@H]1c1cc(C(C)(C)c2ccccc2)ccc1OCC(=O)O
• InChI: InChI=1S/C34H40O4/c1-21(2)28-19-29(27-15-13-22(3)17-23(27)4)24(5)38-33(28)30-18-26(14-16-31(30)37-20-32(35)36)34(6,7)25-11-9-8-10-12-25/h8-18,24,28-29,33H,1,19-20H2,2-7H3,(H,35,36)/t24-,28+,29-,33-/m0/s1
• InChIKey: IFVQHECJHAWRHB-NRCOVMQDSA-N
• XLogP: 7.92
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,3R,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid?

The IUPAC name of 2-[2-[(2S,3R,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid (CID 155988979) is 2-[2-[(2S,3R,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[(2S,3R,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid?

The canonical SMILES for 2-[2-[(2S,3R,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccc(C)cc2C)[C@H](C)O[C@@H]1c1cc(C(C)(C)c2ccccc2)ccc1OCC(=O)O.

What is the InChIKey of 2-[2-[(2S,3R,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid?

The InChIKey is IFVQHECJHAWRHB-NRCOVMQDSA-N. The full InChI is InChI=1S/C34H40O4/c1-21(2)28-19-29(27-15-13-22(3)17-23(27)4)24(5)38-33(28)30-18-26(14-16-31(30)37-20-32(35)36)34(6,7)25-11-9-8-10-12-25/h8-18,24,28-29,33H,1,19-20H2,2-7H3,(H,35,36)/t24-,28+,29-,33-/m0/s1.

What are the key properties of 2-[2-[(2S,3R,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid?

2-[2-[(2S,3R,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid has a molecular weight of 512.69 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S,3R,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid is sourced from PubChem (CID 155988979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).