[4-(dibenzylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate

C44H55NO9 — CID 122574582

About [4-(dibenzylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate

[4-(dibenzylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate (PubChem CID 122574582) has the molecular formula C44H55NO9 and a molecular weight of 741.92 g/mol. Its IUPAC name is [4-(dibenzylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [4-(dibenzylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate
• PubChem CID: 122574582
• Molecular Formula: C44H55NO9
• Molecular Weight: 741.92 g/mol
• Exact Mass: 741.39
• IUPAC Name: [4-(dibenzylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate
• SMILES: CO[C@](C)(C[C@@H](C)C=O)[C@H](OC1OC(C)CC(N(Cc2ccccc2)Cc2ccccc2)C1OC(=O)c1ccccc1)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
• InChI: InChI=1S/C44H55NO9/c1-29(28-46)25-44(7,49-8)39(31(3)37-32(4)40(47)54-43(5,6)53-37)52-42-38(51-41(48)35-22-16-11-17-23-35)36(24-30(2)50-42)45(26-33-18-12-9-13-19-33)27-34-20-14-10-15-21-34/h9-23,28-31,36,38-39,42H,24-27H2,1-8H3/t29-,30?,31+,36?,38?,39-,42?,44-/m1/s1
• InChIKey: DZZOCQWTCSOIGT-RXAVWYKXSA-N
• XLogP: 7.65
• TPSA: 109.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.92
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(dibenzylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate?

The IUPAC name of [4-(dibenzylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate (CID 122574582) is [4-(dibenzylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate.

What is the SMILES notation for [4-(dibenzylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate?

The canonical SMILES for [4-(dibenzylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate is CO[C@](C)(C[C@@H](C)C=O)[C@H](OC1OC(C)CC(N(Cc2ccccc2)Cc2ccccc2)C1OC(=O)c1ccccc1)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.

What is the InChIKey of [4-(dibenzylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate?

The InChIKey is DZZOCQWTCSOIGT-RXAVWYKXSA-N. The full InChI is InChI=1S/C44H55NO9/c1-29(28-46)25-44(7,49-8)39(31(3)37-32(4)40(47)54-43(5,6)53-37)52-42-38(51-41(48)35-22-16-11-17-23-35)36(24-30(2)50-42)45(26-33-18-12-9-13-19-33)27-34-20-14-10-15-21-34/h9-23,28-31,36,38-39,42H,24-27H2,1-8H3/t29-,30?,31+,36?,38?,39-,42?,44-/m1/s1.

What are the key properties of [4-(dibenzylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate?

[4-(dibenzylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate has a molecular weight of 741.92 g/mol, XLogP of 7.65, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dibenzylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 122574582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).