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

C27H30Br2O13 — CID 102391967

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

[(2R,3S,4R,5R,6R)-3-(4-bromobenzoyl)oxy-4,5-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate (PubChem CID 102391967) has the molecular formula C27H30Br2O13 and a molecular weight of 722.33 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3-(4-bromobenzoyl)oxy-4,5-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3-(4-bromobenzoyl)oxy-4,5-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate
• PubChem CID: 102391967
• Molecular Formula: C27H30Br2O13
• Molecular Weight: 722.33 g/mol
• Exact Mass: 720.01
• IUPAC Name: [(2R,3S,4R,5R,6R)-3-(4-bromobenzoyl)oxy-4,5-dihydroxy-6-[[(2R,3S,4S,5R,6S)-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](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H30Br2O13/c1-37-26-21(33)19(31)18(30)16(40-26)10-39-27-22(34)20(32)23(42-25(36)13-4-8-15(29)9-5-13)17(41-27)11-38-24(35)12-2-6-14(28)7-3-12/h2-9,16-23,26-27,30-34H,10-11H2,1H3/t16-,17-,18-,19+,20-,21-,22-,23-,26+,27-/m1/s1
• InChIKey: MCYOKJCXJYNQPT-ODHWUWQYSA-N
• XLogP: 0.51
• TPSA: 190.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.33
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R,6R)-3-(4-bromobenzoyl)oxy-4,5-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate (CID 102391967) is [(2R,3S,4R,5R,6R)-3-(4-bromobenzoyl)oxy-4,5-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate.

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

The canonical SMILES for [(2R,3S,4R,5R,6R)-3-(4-bromobenzoyl)oxy-4,5-dihydroxy-6-[[(2R,3S,4S,5R,6S)-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](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is MCYOKJCXJYNQPT-ODHWUWQYSA-N. The full InChI is InChI=1S/C27H30Br2O13/c1-37-26-21(33)19(31)18(30)16(40-26)10-39-27-22(34)20(32)23(42-25(36)13-4-8-15(29)9-5-13)17(41-27)11-38-24(35)12-2-6-14(28)7-3-12/h2-9,16-23,26-27,30-34H,10-11H2,1H3/t16-,17-,18-,19+,20-,21-,22-,23-,26+,27-/m1/s1.

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

[(2R,3S,4R,5R,6R)-3-(4-bromobenzoyl)oxy-4,5-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate has a molecular weight of 722.33 g/mol, XLogP of 0.51, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3-(4-bromobenzoyl)oxy-4,5-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 102391967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).