(2S)-3-[4-[3-[4-[(2S)-2-hydroxy-3-methyl-3-octoxybutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol

C35H56O6 — CID 102313546

About (2S)-3-[4-[3-[4-[(2S)-2-hydroxy-3-methyl-3-octoxybutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol

(2S)-3-[4-[3-[4-[(2S)-2-hydroxy-3-methyl-3-octoxybutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol (PubChem CID 102313546) has the molecular formula C35H56O6 and a molecular weight of 572.83 g/mol. Its IUPAC name is (2S)-3-[4-[3-[4-[(2S)-2-hydroxy-3-methyl-3-octoxybutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-3-[4-[3-[4-[(2S)-2-hydroxy-3-methyl-3-octoxybutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
• PubChem CID: 102313546
• Molecular Formula: C35H56O6
• Molecular Weight: 572.83 g/mol
• Exact Mass: 572.41
• IUPAC Name: (2S)-3-[4-[3-[4-[(2S)-2-hydroxy-3-methyl-3-octoxybutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
• SMILES: CCCCCCCCOC(C)(C)[C@@H](O)COc1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)CO)c(C)c2)cc1C
• InChI: InChI=1S/C35H56O6/c1-8-11-12-13-14-15-20-41-34(6,7)33(38)25-40-32-19-17-29(22-27(32)5)35(9-2,10-3)28-16-18-31(26(4)21-28)39-24-30(37)23-36/h16-19,21-22,30,33,36-38H,8-15,20,23-25H2,1-7H3/t30-,33-/m0/s1
• InChIKey: CNYUNQUMBHDYBO-DITALETJSA-N
• XLogP: 7.04
• TPSA: 88.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.83
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[4-[(2S)-2-hydroxy-3-methyl-3-octoxybutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?

The IUPAC name of (2S)-3-[4-[3-[4-[(2S)-2-hydroxy-3-methyl-3-octoxybutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol (CID 102313546) is (2S)-3-[4-[3-[4-[(2S)-2-hydroxy-3-methyl-3-octoxybutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.

What is the SMILES notation for (2S)-3-[4-[3-[4-[(2S)-2-hydroxy-3-methyl-3-octoxybutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?

The canonical SMILES for (2S)-3-[4-[3-[4-[(2S)-2-hydroxy-3-methyl-3-octoxybutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is CCCCCCCCOC(C)(C)[C@@H](O)COc1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)CO)c(C)c2)cc1C.

What is the InChIKey of (2S)-3-[4-[3-[4-[(2S)-2-hydroxy-3-methyl-3-octoxybutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?

The InChIKey is CNYUNQUMBHDYBO-DITALETJSA-N. The full InChI is InChI=1S/C35H56O6/c1-8-11-12-13-14-15-20-41-34(6,7)33(38)25-40-32-19-17-29(22-27(32)5)35(9-2,10-3)28-16-18-31(26(4)21-28)39-24-30(37)23-36/h16-19,21-22,30,33,36-38H,8-15,20,23-25H2,1-7H3/t30-,33-/m0/s1.

What are the key properties of (2S)-3-[4-[3-[4-[(2S)-2-hydroxy-3-methyl-3-octoxybutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?

(2S)-3-[4-[3-[4-[(2S)-2-hydroxy-3-methyl-3-octoxybutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol has a molecular weight of 572.83 g/mol, XLogP of 7.04, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[3-[4-[(2S)-2-hydroxy-3-methyl-3-octoxybutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is sourced from PubChem (CID 102313546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).