[(6R)-4,5-dibenzoyloxy-6-dodecan-2-yloxy-3-methoxyoxan-2-yl]methyl benzoate

C40H50O9 — CID 70889336

About [(6R)-4,5-dibenzoyloxy-6-dodecan-2-yloxy-3-methoxyoxan-2-yl]methyl benzoate

[(6R)-4,5-dibenzoyloxy-6-dodecan-2-yloxy-3-methoxyoxan-2-yl]methyl benzoate (PubChem CID 70889336) has the molecular formula C40H50O9 and a molecular weight of 674.83 g/mol. Its IUPAC name is [(6R)-4,5-dibenzoyloxy-6-dodecan-2-yloxy-3-methoxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(6R)-4,5-dibenzoyloxy-6-dodecan-2-yloxy-3-methoxyoxan-2-yl]methyl benzoate
• PubChem CID: 70889336
• Molecular Formula: C40H50O9
• Molecular Weight: 674.83 g/mol
• Exact Mass: 674.35
• IUPAC Name: [(6R)-4,5-dibenzoyloxy-6-dodecan-2-yloxy-3-methoxyoxan-2-yl]methyl benzoate
• SMILES: CCCCCCCCCCC(C)O[C@@H]1OC(COC(=O)c2ccccc2)C(OC)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C40H50O9/c1-4-5-6-7-8-9-10-14-21-29(2)46-40-36(49-39(43)32-26-19-13-20-27-32)35(48-38(42)31-24-17-12-18-25-31)34(44-3)33(47-40)28-45-37(41)30-22-15-11-16-23-30/h11-13,15-20,22-27,29,33-36,40H,4-10,14,21,28H2,1-3H3/t29?,33?,34?,35?,36?,40-/m1/s1
• InChIKey: KGFNZZLUQHKMIC-DHMQSHFWSA-N
• XLogP: 7.97
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.83
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R)-4,5-dibenzoyloxy-6-dodecan-2-yloxy-3-methoxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(6R)-4,5-dibenzoyloxy-6-dodecan-2-yloxy-3-methoxyoxan-2-yl]methyl benzoate (CID 70889336) is [(6R)-4,5-dibenzoyloxy-6-dodecan-2-yloxy-3-methoxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(6R)-4,5-dibenzoyloxy-6-dodecan-2-yloxy-3-methoxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(6R)-4,5-dibenzoyloxy-6-dodecan-2-yloxy-3-methoxyoxan-2-yl]methyl benzoate is CCCCCCCCCCC(C)O[C@@H]1OC(COC(=O)c2ccccc2)C(OC)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of [(6R)-4,5-dibenzoyloxy-6-dodecan-2-yloxy-3-methoxyoxan-2-yl]methyl benzoate?

The InChIKey is KGFNZZLUQHKMIC-DHMQSHFWSA-N. The full InChI is InChI=1S/C40H50O9/c1-4-5-6-7-8-9-10-14-21-29(2)46-40-36(49-39(43)32-26-19-13-20-27-32)35(48-38(42)31-24-17-12-18-25-31)34(44-3)33(47-40)28-45-37(41)30-22-15-11-16-23-30/h11-13,15-20,22-27,29,33-36,40H,4-10,14,21,28H2,1-3H3/t29?,33?,34?,35?,36?,40-/m1/s1.

What are the key properties of [(6R)-4,5-dibenzoyloxy-6-dodecan-2-yloxy-3-methoxyoxan-2-yl]methyl benzoate?

[(6R)-4,5-dibenzoyloxy-6-dodecan-2-yloxy-3-methoxyoxan-2-yl]methyl benzoate has a molecular weight of 674.83 g/mol, XLogP of 7.97, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-4,5-dibenzoyloxy-6-dodecan-2-yloxy-3-methoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 70889336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).