[(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate

C41H36Br4O15 — CID 11136929

About [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate

[(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate (PubChem CID 11136929) has the molecular formula C41H36Br4O15 and a molecular weight of 1088.34 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate
• PubChem CID: 11136929
• Molecular Formula: C41H36Br4O15
• Molecular Weight: 1088.34 g/mol
• Exact Mass: 1083.88
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate
• SMILES: CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccc(Br)cc3)[C@@H](OC(=O)c3ccc(Br)cc3)[C@H](OC(=O)c3ccc(Br)cc3)[C@H]2OC(=O)c2ccc(Br)cc2)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C41H36Br4O15/c1-53-40-32(48)31(47)30(46)28(56-40)18-55-41-35(60-39(52)23-8-16-27(45)17-9-23)34(59-38(51)22-6-14-26(44)15-7-22)33(58-37(50)21-4-12-25(43)13-5-21)29(57-41)19-54-36(49)20-2-10-24(42)11-3-20/h2-17,28-35,40-41,46-48H,18-19H2,1H3/t28-,29-,30-,31+,32-,33-,34+,35-,40-,41-/m1/s1
• InChIKey: PYHMQXOLCWTBHA-VQLOLIPKSA-N
• XLogP: 5.77
• TPSA: 202.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.34
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate (CID 11136929) is [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate is CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccc(Br)cc3)[C@@H](OC(=O)c3ccc(Br)cc3)[C@H](OC(=O)c3ccc(Br)cc3)[C@H]2OC(=O)c2ccc(Br)cc2)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate?

The InChIKey is PYHMQXOLCWTBHA-VQLOLIPKSA-N. The full InChI is InChI=1S/C41H36Br4O15/c1-53-40-32(48)31(47)30(46)28(56-40)18-55-41-35(60-39(52)23-8-16-27(45)17-9-23)34(59-38(51)22-6-14-26(44)15-7-22)33(58-37(50)21-4-12-25(43)13-5-21)29(57-41)19-54-36(49)20-2-10-24(42)11-3-20/h2-17,28-35,40-41,46-48H,18-19H2,1H3/t28-,29-,30-,31+,32-,33-,34+,35-,40-,41-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate?

[(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate has a molecular weight of 1088.34 g/mol, XLogP of 5.77, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 11136929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).