[(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate

C41H54O6 — CID 11734907

IUPAC[(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)CC(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C41H54O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-24-31-37(42)32-39(43)47-38(40(44)45-2)33-46-41(34-25-18-15-19-26-34,35-27-20-16-21-28-35)36-29-22-17-23-30-36/h15-23,25-30,38H,3-14,24,31-33H2,1-2H3/t38-/m1/s1
InChIKeyRNBUQZSMXBUVAS-KXQOOQHDSA-N
MW642.88 g/mol
LogP9.52
Rot. Bonds24

About [(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate

[(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate (PubChem CID 11734907) has the molecular formula C41H54O6 and a molecular weight of 642.88 g/mol. Its IUPAC name is [(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate.

Molecular Properties

Compound Name[(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate
PubChem CID11734907
Molecular FormulaC41H54O6
Molecular Weight642.88 g/mol
Exact Mass642.39
IUPAC Name[(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)CC(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C41H54O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-24-31-37(42)32-39(43)47-38(40(44)45-2)33-46-41(34-25-18-15-19-26-34,35-27-20-16-21-28-35)36-29-22-17-23-30-36/h15-23,25-30,38H,3-14,24,31-33H2,1-2H3/t38-/m1/s1
InChIKeyRNBUQZSMXBUVAS-KXQOOQHDSA-N
XLogP9.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.88
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate?
The IUPAC name of [(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate (CID 11734907) is [(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate.
What is the SMILES notation for [(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate?
The canonical SMILES for [(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate is CCCCCCCCCCCCCCCC(=O)CC(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of [(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate?
The InChIKey is RNBUQZSMXBUVAS-KXQOOQHDSA-N. The full InChI is InChI=1S/C41H54O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-24-31-37(42)32-39(43)47-38(40(44)45-2)33-46-41(34-25-18-15-19-26-34,35-27-20-16-21-28-35)36-29-22-17-23-30-36/h15-23,25-30,38H,3-14,24,31-33H2,1-2H3/t38-/m1/s1.
What are the key properties of [(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate?
[(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate has a molecular weight of 642.88 g/mol, XLogP of 9.52, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate is sourced from PubChem (CID 11734907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).