[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate

C31H37BrO10 — CID 69259937

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 69259937) has the molecular formula C31H37BrO10 and a molecular weight of 649.53 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 69259937
• Molecular Formula: C31H37BrO10
• Molecular Weight: 649.53 g/mol
• Exact Mass: 648.16
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
• SMILES: CCOc1cc(Br)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C31H37BrO10/c1-7-21-9-11-22(12-10-21)13-23-14-24(26(37-8-2)15-25(23)32)28-30(40-19(5)35)31(41-20(6)36)29(39-18(4)34)27(42-28)16-38-17(3)33/h9-12,14-15,27-31H,7-8,13,16H2,1-6H3/t27-,28+,29-,30+,31+/m1/s1
• InChIKey: VPYXPSUKMQJRDB-WUWJBHAQSA-N
• XLogP: 4.80
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.53
LogP ≤ 5	4.80
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,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate (CID 69259937) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate is CCOc1cc(Br)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate?

The InChIKey is VPYXPSUKMQJRDB-WUWJBHAQSA-N. The full InChI is InChI=1S/C31H37BrO10/c1-7-21-9-11-22(12-10-21)13-23-14-24(26(37-8-2)15-25(23)32)28-30(40-19(5)35)31(41-20(6)36)29(39-18(4)34)27(42-28)16-38-17(3)33/h9-12,14-15,27-31H,7-8,13,16H2,1-6H3/t27-,28+,29-,30+,31+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 649.53 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 69259937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).