[(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate

C31H30O10 — CID 68986429

About [(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate

[(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate (PubChem CID 68986429) has the molecular formula C31H30O10 and a molecular weight of 562.57 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate
• PubChem CID: 68986429
• Molecular Formula: C31H30O10
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.18
• IUPAC Name: [(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate
• SMILES: CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@](C)(OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C31H30O10/c1-20(32)41-31(2)24(19-37-27(33)21-13-7-4-8-14-21)38-30(36-3)25(39-28(34)22-15-9-5-10-16-22)26(31)40-29(35)23-17-11-6-12-18-23/h4-18,24-26,30H,19H2,1-3H3/t24-,25-,26-,30+,31-/m1/s1
• InChIKey: DZIDHBOOIFFHFT-ZJVWJLPGSA-N
• XLogP: 3.99
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	3.99
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,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate (CID 68986429) is [(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate is CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@](C)(OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate?

The InChIKey is DZIDHBOOIFFHFT-ZJVWJLPGSA-N. The full InChI is InChI=1S/C31H30O10/c1-20(32)41-31(2)24(19-37-27(33)21-13-7-4-8-14-21)38-30(36-3)25(39-28(34)22-15-9-5-10-16-22)26(31)40-29(35)23-17-11-6-12-18-23/h4-18,24-26,30H,19H2,1-3H3/t24-,25-,26-,30+,31-/m1/s1.

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

[(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate has a molecular weight of 562.57 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 68986429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).