benzyl 7,7-dimethyl-6-oxo-5-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate

C32H50O8 — CID 71010908

About benzyl 7,7-dimethyl-6-oxo-5-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate

benzyl 7,7-dimethyl-6-oxo-5-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate (PubChem CID 71010908) has the molecular formula C32H50O8 and a molecular weight of 562.74 g/mol. Its IUPAC name is benzyl 7,7-dimethyl-6-oxo-5-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate.

Molecular Properties

• Compound Name: benzyl 7,7-dimethyl-6-oxo-5-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate
• PubChem CID: 71010908
• Molecular Formula: C32H50O8
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.35
• IUPAC Name: benzyl 7,7-dimethyl-6-oxo-5-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate
• SMILES: CC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OCC(=O)OC(CCCC(=O)OCc1ccccc1)C(=O)C(C)(C)C
• InChI: InChI=1S/C32H50O8/c1-22(40-30(5,6)7)27(35)31(8,9)32(10,11)38-21-26(34)39-24(28(36)29(2,3)4)18-15-19-25(33)37-20-23-16-13-12-14-17-23/h12-14,16-17,22,24H,15,18-21H2,1-11H3
• InChIKey: PBBNMCYAMKXHJU-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 7,7-dimethyl-6-oxo-5-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate?

The IUPAC name of benzyl 7,7-dimethyl-6-oxo-5-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate (CID 71010908) is benzyl 7,7-dimethyl-6-oxo-5-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate.

What is the SMILES notation for benzyl 7,7-dimethyl-6-oxo-5-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate?

The canonical SMILES for benzyl 7,7-dimethyl-6-oxo-5-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate is CC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OCC(=O)OC(CCCC(=O)OCc1ccccc1)C(=O)C(C)(C)C.

What is the InChIKey of benzyl 7,7-dimethyl-6-oxo-5-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate?

The InChIKey is PBBNMCYAMKXHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O8/c1-22(40-30(5,6)7)27(35)31(8,9)32(10,11)38-21-26(34)39-24(28(36)29(2,3)4)18-15-19-25(33)37-20-23-16-13-12-14-17-23/h12-14,16-17,22,24H,15,18-21H2,1-11H3.

What are the key properties of benzyl 7,7-dimethyl-6-oxo-5-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate?

benzyl 7,7-dimethyl-6-oxo-5-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate has a molecular weight of 562.74 g/mol, XLogP of 6.02, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7,7-dimethyl-6-oxo-5-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate is sourced from PubChem (CID 71010908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).