[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-hex-5-en-2-yl]oxyoxan-2-yl]methyl benzoate

C40H38O10 — CID 166508451

About [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-hex-5-en-2-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-hex-5-en-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 166508451) has the molecular formula C40H38O10 and a molecular weight of 678.73 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-hex-5-en-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-hex-5-en-2-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 166508451
• Molecular Formula: C40H38O10
• Molecular Weight: 678.73 g/mol
• Exact Mass: 678.25
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-hex-5-en-2-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: C=CCC[C@@H](C)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C40H38O10/c1-3-4-17-27(2)46-40-35(50-39(44)31-24-15-8-16-25-31)34(49-38(43)30-22-13-7-14-23-30)33(48-37(42)29-20-11-6-12-21-29)32(47-40)26-45-36(41)28-18-9-5-10-19-28/h3,5-16,18-25,27,32-35,40H,1,4,17,26H2,2H3/t27-,32-,33-,34+,35-,40-/m1/s1
• InChIKey: BMRWMFGTNCOGMA-SVCKFYHVSA-N
• XLogP: 6.62
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.73
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-hex-5-en-2-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-hex-5-en-2-yl]oxyoxan-2-yl]methyl benzoate (CID 166508451) is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-hex-5-en-2-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-hex-5-en-2-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-hex-5-en-2-yl]oxyoxan-2-yl]methyl benzoate is C=CCC[C@@H](C)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-hex-5-en-2-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is BMRWMFGTNCOGMA-SVCKFYHVSA-N. The full InChI is InChI=1S/C40H38O10/c1-3-4-17-27(2)46-40-35(50-39(44)31-24-15-8-16-25-31)34(49-38(43)30-22-13-7-14-23-30)33(48-37(42)29-20-11-6-12-21-29)32(47-40)26-45-36(41)28-18-9-5-10-19-28/h3,5-16,18-25,27,32-35,40H,1,4,17,26H2,2H3/t27-,32-,33-,34+,35-,40-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-hex-5-en-2-yl]oxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-hex-5-en-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 678.73 g/mol, XLogP of 6.62, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-hex-5-en-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 166508451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).