[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate

C32H30O11 — CID 11028330

About [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate

[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate (PubChem CID 11028330) has the molecular formula C32H30O11 and a molecular weight of 590.58 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate
• PubChem CID: 11028330
• Molecular Formula: C32H30O11
• Molecular Weight: 590.58 g/mol
• Exact Mass: 590.18
• IUPAC Name: [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@H](O[C@@H]2CO[C@@H]3CO[C@@H]2[C@H]3O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H30O11/c33-25-22-16-38-26(25)23(17-37-22)40-32-28(43-31(36)21-14-8-3-9-15-21)27(42-30(35)20-12-6-2-7-13-20)24(41-32)18-39-29(34)19-10-4-1-5-11-19/h1-15,22-28,32-33H,16-18H2/t22-,23-,24-,25+,26+,27-,28+,32+/m1/s1
• InChIKey: VMNLKAFJUJBVKD-FEVNBZTJSA-N
• XLogP: 2.56
• TPSA: 136.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.58
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
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,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate (CID 11028330) is [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@H](O[C@@H]2CO[C@@H]3CO[C@@H]2[C@H]3O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate?

The InChIKey is VMNLKAFJUJBVKD-FEVNBZTJSA-N. The full InChI is InChI=1S/C32H30O11/c33-25-22-16-38-26(25)23(17-37-22)40-32-28(43-31(36)21-14-8-3-9-15-21)27(42-30(35)20-12-6-2-7-13-20)24(41-32)18-39-29(34)19-10-4-1-5-11-19/h1-15,22-28,32-33H,16-18H2/t22-,23-,24-,25+,26+,27-,28+,32+/m1/s1.

What are the key properties of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate?

[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate has a molecular weight of 590.58 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11028330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).