phenyl 2-[[2-[2,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxy-5,5-dimethyl-4-oxohexanoyl]amino]benzenesulfonate

C32H45NO8S — CID 89185563

About phenyl 2-[[2-[2,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxy-5,5-dimethyl-4-oxohexanoyl]amino]benzenesulfonate

phenyl 2-[[2-[2,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxy-5,5-dimethyl-4-oxohexanoyl]amino]benzenesulfonate (PubChem CID 89185563) has the molecular formula C32H45NO8S and a molecular weight of 603.78 g/mol. Its IUPAC name is phenyl 2-[[2-[2,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxy-5,5-dimethyl-4-oxohexanoyl]amino]benzenesulfonate.

Molecular Properties

• Compound Name: phenyl 2-[[2-[2,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxy-5,5-dimethyl-4-oxohexanoyl]amino]benzenesulfonate
• PubChem CID: 89185563
• Molecular Formula: C32H45NO8S
• Molecular Weight: 603.78 g/mol
• Exact Mass: 603.29
• IUPAC Name: phenyl 2-[[2-[2,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxy-5,5-dimethyl-4-oxohexanoyl]amino]benzenesulfonate
• SMILES: CC(OC(C)(C)C)C(=O)C(C)C(C)(C)OC(CC(=O)C(C)(C)C)C(=O)Nc1ccccc1S(=O)(=O)Oc1ccccc1
• InChI: InChI=1S/C32H45NO8S/c1-21(28(35)22(2)39-31(6,7)8)32(9,10)40-25(20-27(34)30(3,4)5)29(36)33-24-18-14-15-19-26(24)42(37,38)41-23-16-12-11-13-17-23/h11-19,21-22,25H,20H2,1-10H3,(H,33,36)
• InChIKey: WKMJZINUGIDIRR-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 125.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.78
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of phenyl 2-[[2-[2,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxy-5,5-dimethyl-4-oxohexanoyl]amino]benzenesulfonate (CID 89185563) is phenyl 2-[[2-[2,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxy-5,5-dimethyl-4-oxohexanoyl]amino]benzenesulfonate.

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

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

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

The InChIKey is WKMJZINUGIDIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO8S/c1-21(28(35)22(2)39-31(6,7)8)32(9,10)40-25(20-27(34)30(3,4)5)29(36)33-24-18-14-15-19-26(24)42(37,38)41-23-16-12-11-13-17-23/h11-19,21-22,25H,20H2,1-10H3,(H,33,36).

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

phenyl 2-[[2-[2,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxy-5,5-dimethyl-4-oxohexanoyl]amino]benzenesulfonate has a molecular weight of 603.78 g/mol, XLogP of 5.97, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 2-[[2-[2,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxy-5,5-dimethyl-4-oxohexanoyl]amino]benzenesulfonate is sourced from PubChem (CID 89185563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).