(2R)-1,2-dihydroxydocosan-5-one;(2R)-2-hydroxy-1-trityloxydocosan-5-one

C63H102O6 — CID 164956694

About (2R)-1,2-dihydroxydocosan-5-one;(2R)-2-hydroxy-1-trityloxydocosan-5-one

(2R)-1,2-dihydroxydocosan-5-one;(2R)-2-hydroxy-1-trityloxydocosan-5-one (PubChem CID 164956694) has the molecular formula C63H102O6 and a molecular weight of 955.50 g/mol. Its IUPAC name is (2R)-1,2-dihydroxydocosan-5-one;(2R)-2-hydroxy-1-trityloxydocosan-5-one.

Molecular Properties

• Compound Name: (2R)-1,2-dihydroxydocosan-5-one;(2R)-2-hydroxy-1-trityloxydocosan-5-one
• PubChem CID: 164956694
• Molecular Formula: C63H102O6
• Molecular Weight: 955.50 g/mol
• Exact Mass: 954.77
• IUPAC Name: (2R)-1,2-dihydroxydocosan-5-one;(2R)-2-hydroxy-1-trityloxydocosan-5-one
• SMILES: CCCCCCCCCCCCCCCCCC(=O)CC[C@@H](O)CO.CCCCCCCCCCCCCCCCCC(=O)CC[C@@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H58O3.C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-39(42)33-34-40(43)35-44-41(36-26-19-16-20-27-36,37-28-21-17-22-29-37)38-30-23-18-24-31-38;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)18-19-22(25)20-23/h16-24,26-31,40,43H,2-15,25,32-35H2,1H3;22-23,25H,2-20H2,1H3/t40-;22-/m11/s1
• InChIKey: BGRUIXCPDRPTTO-OQLNGONESA-N
• XLogP: 16.92
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.50
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1,2-dihydroxydocosan-5-one;(2R)-2-hydroxy-1-trityloxydocosan-5-one?

The IUPAC name of (2R)-1,2-dihydroxydocosan-5-one;(2R)-2-hydroxy-1-trityloxydocosan-5-one (CID 164956694) is (2R)-1,2-dihydroxydocosan-5-one;(2R)-2-hydroxy-1-trityloxydocosan-5-one.

What is the SMILES notation for (2R)-1,2-dihydroxydocosan-5-one;(2R)-2-hydroxy-1-trityloxydocosan-5-one?

The canonical SMILES for (2R)-1,2-dihydroxydocosan-5-one;(2R)-2-hydroxy-1-trityloxydocosan-5-one is CCCCCCCCCCCCCCCCCC(=O)CC[C@@H](O)CO.CCCCCCCCCCCCCCCCCC(=O)CC[C@@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (2R)-1,2-dihydroxydocosan-5-one;(2R)-2-hydroxy-1-trityloxydocosan-5-one?

The InChIKey is BGRUIXCPDRPTTO-OQLNGONESA-N. The full InChI is InChI=1S/C41H58O3.C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-39(42)33-34-40(43)35-44-41(36-26-19-16-20-27-36,37-28-21-17-22-29-37)38-30-23-18-24-31-38;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)18-19-22(25)20-23/h16-24,26-31,40,43H,2-15,25,32-35H2,1H3;22-23,25H,2-20H2,1H3/t40-;22-/m11/s1.

What are the key properties of (2R)-1,2-dihydroxydocosan-5-one;(2R)-2-hydroxy-1-trityloxydocosan-5-one?

(2R)-1,2-dihydroxydocosan-5-one;(2R)-2-hydroxy-1-trityloxydocosan-5-one has a molecular weight of 955.50 g/mol, XLogP of 16.92, 45 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,2-dihydroxydocosan-5-one;(2R)-2-hydroxy-1-trityloxydocosan-5-one is sourced from PubChem (CID 164956694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).