phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate

C37H55NO8S — CID 89185642

About phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate

phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate (PubChem CID 89185642) has the molecular formula C37H55NO8S and a molecular weight of 673.91 g/mol. Its IUPAC name is phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate.

Molecular Properties

• Compound Name: phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate
• PubChem CID: 89185642
• Molecular Formula: C37H55NO8S
• Molecular Weight: 673.91 g/mol
• Exact Mass: 673.36
• IUPAC Name: phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate
• SMILES: CC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OC(CCCCC(=O)C(C)(C)C)CC(=O)Nc1ccccc1S(=O)(=O)Oc1ccccc1
• InChI: InChI=1S/C37H55NO8S/c1-26(44-35(5,6)7)33(41)36(8,9)37(10,11)45-28(21-15-18-24-31(39)34(2,3)4)25-32(40)38-29-22-16-17-23-30(29)47(42,43)46-27-19-13-12-14-20-27/h12-14,16-17,19-20,22-23,26,28H,15,18,21,24-25H2,1-11H3,(H,38,40)
• InChIKey: CULJAEAHGVHKOQ-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 125.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.91
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate?

The IUPAC name of phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate (CID 89185642) is phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate.

What is the SMILES notation for phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate?

The canonical SMILES for phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate is CC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OC(CCCCC(=O)C(C)(C)C)CC(=O)Nc1ccccc1S(=O)(=O)Oc1ccccc1.

What is the InChIKey of phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate?

The InChIKey is CULJAEAHGVHKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55NO8S/c1-26(44-35(5,6)7)33(41)36(8,9)37(10,11)45-28(21-15-18-24-31(39)34(2,3)4)25-32(40)38-29-22-16-17-23-30(29)47(42,43)46-27-19-13-12-14-20-27/h12-14,16-17,19-20,22-23,26,28H,15,18,21,24-25H2,1-11H3,(H,38,40).

What are the key properties of phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate?

phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate has a molecular weight of 673.91 g/mol, XLogP of 7.92, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate is sourced from PubChem (CID 89185642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).