[(2R,3S)-3-acetyloxy-3-[(2R,3R,4S,6R)-3,4-diacetyloxy-6-(hydroxymethyl)-6-phenylmethoxyoxan-2-yl]-2-sulfooxypropyl] benzoate

C29H34O15S — CID 139928831

About [(2R,3S)-3-acetyloxy-3-[(2R,3R,4S,6R)-3,4-diacetyloxy-6-(hydroxymethyl)-6-phenylmethoxyoxan-2-yl]-2-sulfooxypropyl] benzoate

[(2R,3S)-3-acetyloxy-3-[(2R,3R,4S,6R)-3,4-diacetyloxy-6-(hydroxymethyl)-6-phenylmethoxyoxan-2-yl]-2-sulfooxypropyl] benzoate (PubChem CID 139928831) has the molecular formula C29H34O15S and a molecular weight of 654.64 g/mol. Its IUPAC name is [(2R,3S)-3-acetyloxy-3-[(2R,3R,4S,6R)-3,4-diacetyloxy-6-(hydroxymethyl)-6-phenylmethoxyoxan-2-yl]-2-sulfooxypropyl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-acetyloxy-3-[(2R,3R,4S,6R)-3,4-diacetyloxy-6-(hydroxymethyl)-6-phenylmethoxyoxan-2-yl]-2-sulfooxypropyl] benzoate
• PubChem CID: 139928831
• Molecular Formula: C29H34O15S
• Molecular Weight: 654.64 g/mol
• Exact Mass: 654.16
• IUPAC Name: [(2R,3S)-3-acetyloxy-3-[(2R,3R,4S,6R)-3,4-diacetyloxy-6-(hydroxymethyl)-6-phenylmethoxyoxan-2-yl]-2-sulfooxypropyl] benzoate
• SMILES: CC(=O)O[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(=O)c2ccccc2)OS(=O)(=O)O)O[C@](CO)(OCc2ccccc2)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C29H34O15S/c1-18(31)40-23-14-29(17-30,39-15-21-10-6-4-7-11-21)43-27(25(23)41-19(2)32)26(42-20(3)33)24(44-45(35,36)37)16-38-28(34)22-12-8-5-9-13-22/h4-13,23-27,30H,14-17H2,1-3H3,(H,35,36,37)/t23-,24+,25+,26+,27+,29+/m0/s1
• InChIKey: CYYABKHJWGCURR-VUKPHJNGSA-N
• XLogP: 1.52
• TPSA: 207.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.64
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetyloxy-3-[(2R,3R,4S,6R)-3,4-diacetyloxy-6-(hydroxymethyl)-6-phenylmethoxyoxan-2-yl]-2-sulfooxypropyl] benzoate?

The IUPAC name of [(2R,3S)-3-acetyloxy-3-[(2R,3R,4S,6R)-3,4-diacetyloxy-6-(hydroxymethyl)-6-phenylmethoxyoxan-2-yl]-2-sulfooxypropyl] benzoate (CID 139928831) is [(2R,3S)-3-acetyloxy-3-[(2R,3R,4S,6R)-3,4-diacetyloxy-6-(hydroxymethyl)-6-phenylmethoxyoxan-2-yl]-2-sulfooxypropyl] benzoate.

What is the SMILES notation for [(2R,3S)-3-acetyloxy-3-[(2R,3R,4S,6R)-3,4-diacetyloxy-6-(hydroxymethyl)-6-phenylmethoxyoxan-2-yl]-2-sulfooxypropyl] benzoate?

The canonical SMILES for [(2R,3S)-3-acetyloxy-3-[(2R,3R,4S,6R)-3,4-diacetyloxy-6-(hydroxymethyl)-6-phenylmethoxyoxan-2-yl]-2-sulfooxypropyl] benzoate is CC(=O)O[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(=O)c2ccccc2)OS(=O)(=O)O)O[C@](CO)(OCc2ccccc2)C[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S)-3-acetyloxy-3-[(2R,3R,4S,6R)-3,4-diacetyloxy-6-(hydroxymethyl)-6-phenylmethoxyoxan-2-yl]-2-sulfooxypropyl] benzoate?

The InChIKey is CYYABKHJWGCURR-VUKPHJNGSA-N. The full InChI is InChI=1S/C29H34O15S/c1-18(31)40-23-14-29(17-30,39-15-21-10-6-4-7-11-21)43-27(25(23)41-19(2)32)26(42-20(3)33)24(44-45(35,36)37)16-38-28(34)22-12-8-5-9-13-22/h4-13,23-27,30H,14-17H2,1-3H3,(H,35,36,37)/t23-,24+,25+,26+,27+,29+/m0/s1.

What are the key properties of [(2R,3S)-3-acetyloxy-3-[(2R,3R,4S,6R)-3,4-diacetyloxy-6-(hydroxymethyl)-6-phenylmethoxyoxan-2-yl]-2-sulfooxypropyl] benzoate?

[(2R,3S)-3-acetyloxy-3-[(2R,3R,4S,6R)-3,4-diacetyloxy-6-(hydroxymethyl)-6-phenylmethoxyoxan-2-yl]-2-sulfooxypropyl] benzoate has a molecular weight of 654.64 g/mol, XLogP of 1.52, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-acetyloxy-3-[(2R,3R,4S,6R)-3,4-diacetyloxy-6-(hydroxymethyl)-6-phenylmethoxyoxan-2-yl]-2-sulfooxypropyl] benzoate is sourced from PubChem (CID 139928831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).