2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide

C36H37NO7 — CID 16665001

About 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide

2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide (PubChem CID 16665001) has the molecular formula C36H37NO7 and a molecular weight of 595.69 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide.

Molecular Properties

• Compound Name: 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide
• PubChem CID: 16665001
• Molecular Formula: C36H37NO7
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.26
• IUPAC Name: 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide
• SMILES: CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Oc2ccc(-c3cccc4c3oc3ccccc34)c(C(=O)NCCCc3ccccc3)c2)OC1(C)C
• InChI: InChI=1S/C36H37NO7/c1-36(2)33(41-3)30(38)31(39)35(44-36)42-23-18-19-24(26-15-9-16-27-25-14-7-8-17-29(25)43-32(26)27)28(21-23)34(40)37-20-10-13-22-11-5-4-6-12-22/h4-9,11-12,14-19,21,30-31,33,35,38-39H,10,13,20H2,1-3H3,(H,37,40)/t30-,31+,33+,35-/m0/s1
• InChIKey: LMEWXLUQVSJBBT-GASCRMCBSA-N
• XLogP: 5.87
• TPSA: 110.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide?

The IUPAC name of 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide (CID 16665001) is 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide.

What is the SMILES notation for 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide?

The canonical SMILES for 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide is CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Oc2ccc(-c3cccc4c3oc3ccccc34)c(C(=O)NCCCc3ccccc3)c2)OC1(C)C.

What is the InChIKey of 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide?

The InChIKey is LMEWXLUQVSJBBT-GASCRMCBSA-N. The full InChI is InChI=1S/C36H37NO7/c1-36(2)33(41-3)30(38)31(39)35(44-36)42-23-18-19-24(26-15-9-16-27-25-14-7-8-17-29(25)43-32(26)27)28(21-23)34(40)37-20-10-13-22-11-5-4-6-12-22/h4-9,11-12,14-19,21,30-31,33,35,38-39H,10,13,20H2,1-3H3,(H,37,40)/t30-,31+,33+,35-/m0/s1.

What are the key properties of 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide?

2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide has a molecular weight of 595.69 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide is sourced from PubChem (CID 16665001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).