[(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate

C32H32O11 — CID 70201682

About [(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate

[(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate (PubChem CID 70201682) has the molecular formula C32H32O11 and a molecular weight of 592.60 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate
• PubChem CID: 70201682
• Molecular Formula: C32H32O11
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.19
• IUPAC Name: [(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate
• SMILES: CC(=O)O[C@H]1O[C@](COC(=O)c2ccccc2)([C@@](O)(CO)C(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
• InChI: InChI=1S/C32H32O11/c1-21(34)41-26-28(39-18-23-12-6-3-7-13-23)32(43-30(26)42-22(2)35,20-40-29(37)25-16-10-5-11-17-25)31(38,19-33)27(36)24-14-8-4-9-15-24/h3-17,26,28,30,33,38H,18-20H2,1-2H3/t26-,28-,30+,31-,32+/m1/s1
• InChIKey: UXINVNLSUBXHCB-MUPBTJQCSA-N
• XLogP: 2.62
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
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 [(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate?

The IUPAC name of [(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate (CID 70201682) is [(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1O[C@](COC(=O)c2ccccc2)([C@@](O)(CO)C(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate?

The InChIKey is UXINVNLSUBXHCB-MUPBTJQCSA-N. The full InChI is InChI=1S/C32H32O11/c1-21(34)41-26-28(39-18-23-12-6-3-7-13-23)32(43-30(26)42-22(2)35,20-40-29(37)25-16-10-5-11-17-25)31(38,19-33)27(36)24-14-8-4-9-15-24/h3-17,26,28,30,33,38H,18-20H2,1-2H3/t26-,28-,30+,31-,32+/m1/s1.

What are the key properties of [(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate?

[(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate has a molecular weight of 592.60 g/mol, XLogP of 2.62, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 70201682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).