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

C26H32O5 — CID 175656944

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

2-[2-[(2S,3S,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid (PubChem CID 175656944) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[2-[(2S,3S,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2S,3S,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid
• PubChem CID: 175656944
• Molecular Formula: C26H32O5
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.22
• IUPAC Name: 2-[2-[(2S,3S,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid
• SMILES: C=C(C)[C@@H]1C[C@H](c2ccc(C)cc2C)[C@H](C)O[C@@H]1c1cccc(OC)c1OCC(=O)O
• InChI: InChI=1S/C26H32O5/c1-15(2)21-13-22(19-11-10-16(3)12-17(19)4)18(5)31-25(21)20-8-7-9-23(29-6)26(20)30-14-24(27)28/h7-12,18,21-22,25H,1,13-14H2,2-6H3,(H,27,28)/t18-,21-,22-,25+/m0/s1
• InChIKey: RYYXAEWISZOIPP-OPQSODGTSA-N
• XLogP: 5.60
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(2S,3S,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid (CID 175656944) is 2-[2-[(2S,3S,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[(2S,3S,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid is C=C(C)[C@@H]1C[C@H](c2ccc(C)cc2C)[C@H](C)O[C@@H]1c1cccc(OC)c1OCC(=O)O.

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

The InChIKey is RYYXAEWISZOIPP-OPQSODGTSA-N. The full InChI is InChI=1S/C26H32O5/c1-15(2)21-13-22(19-11-10-16(3)12-17(19)4)18(5)31-25(21)20-8-7-9-23(29-6)26(20)30-14-24(27)28/h7-12,18,21-22,25H,1,13-14H2,2-6H3,(H,27,28)/t18-,21-,22-,25+/m0/s1.

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

2-[2-[(2S,3S,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid has a molecular weight of 424.54 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S,3S,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 175656944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).