[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate

C37H34O10 — CID 102533707

About [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate (PubChem CID 102533707) has the molecular formula C37H34O10 and a molecular weight of 638.67 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
• PubChem CID: 102533707
• Molecular Formula: C37H34O10
• Molecular Weight: 638.67 g/mol
• Exact Mass: 638.22
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
• SMILES: CC(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/C37H34O10/c1-24(2)43-37-32(47-36(41)28-21-13-6-14-22-28)31(46-35(40)27-19-11-5-12-20-27)30(45-34(39)26-17-9-4-10-18-26)29(44-37)23-42-33(38)25-15-7-3-8-16-25/h3-22,24,29-32,37H,23H2,1-2H3/t29-,30-,31+,32-,37+/m1/s1
• InChIKey: VCPLLWDMHBCMIW-SEJTURHISA-N
• XLogP: 5.67
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.67
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate (CID 102533707) is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate is CC(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,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate?

The InChIKey is VCPLLWDMHBCMIW-SEJTURHISA-N. The full InChI is InChI=1S/C37H34O10/c1-24(2)43-37-32(47-36(41)28-21-13-6-14-22-28)31(46-35(40)27-19-11-5-12-20-27)30(45-34(39)26-17-9-4-10-18-26)29(44-37)23-42-33(38)25-15-7-3-8-16-25/h3-22,24,29-32,37H,23H2,1-2H3/t29-,30-,31+,32-,37+/m1/s1.

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

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate has a molecular weight of 638.67 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 102533707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).