[(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]oxan-2-yl]methyl benzoate

C39H36O11 — CID 102281527

About [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]oxan-2-yl]methyl benzoate

[(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]oxan-2-yl]methyl benzoate (PubChem CID 102281527) has the molecular formula C39H36O11 and a molecular weight of 680.71 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]oxan-2-yl]methyl benzoate
• PubChem CID: 102281527
• Molecular Formula: C39H36O11
• Molecular Weight: 680.71 g/mol
• Exact Mass: 680.23
• IUPAC Name: [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]oxan-2-yl]methyl benzoate
• SMILES: COC(=O)[C@@H](C)C[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/C39H36O11/c1-25(35(40)45-2)23-30-32(48-37(42)27-17-9-4-10-18-27)34(50-39(44)29-21-13-6-14-22-29)33(49-38(43)28-19-11-5-12-20-28)31(47-30)24-46-36(41)26-15-7-3-8-16-26/h3-22,25,30-34H,23-24H2,1-2H3/t25-,30+,31+,32-,33+,34+/m0/s1
• InChIKey: ITMLYCXMDSHGSP-USUVQGPKSA-N
• XLogP: 5.49
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.71
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]oxan-2-yl]methyl benzoate (CID 102281527) is [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]oxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]oxan-2-yl]methyl benzoate is COC(=O)[C@@H](C)C[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,4R,5S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]oxan-2-yl]methyl benzoate?

The InChIKey is ITMLYCXMDSHGSP-USUVQGPKSA-N. The full InChI is InChI=1S/C39H36O11/c1-25(35(40)45-2)23-30-32(48-37(42)27-17-9-4-10-18-27)34(50-39(44)29-21-13-6-14-22-29)33(49-38(43)28-19-11-5-12-20-28)31(47-30)24-46-36(41)26-15-7-3-8-16-26/h3-22,25,30-34H,23-24H2,1-2H3/t25-,30+,31+,32-,33+,34+/m0/s1.

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

[(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]oxan-2-yl]methyl benzoate has a molecular weight of 680.71 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 102281527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).