[(2R,3S,4S,5R,6R)-5-acetyloxy-2-[acetyloxy(dideuterio)methyl]-6-bromo-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[acetyloxy(dideuterio)methyl]oxan-2-yl]oxyoxan-4-yl] acetate

C26H35BrO17 — CID 18608306

About [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[acetyloxy(dideuterio)methyl]-6-bromo-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[acetyloxy(dideuterio)methyl]oxan-2-yl]oxyoxan-4-yl] acetate

[(2R,3S,4S,5R,6R)-5-acetyloxy-2-[acetyloxy(dideuterio)methyl]-6-bromo-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[acetyloxy(dideuterio)methyl]oxan-2-yl]oxyoxan-4-yl] acetate (PubChem CID 18608306) has the molecular formula C26H35BrO17 and a molecular weight of 703.48 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[acetyloxy(dideuterio)methyl]-6-bromo-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[acetyloxy(dideuterio)methyl]oxan-2-yl]oxyoxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[acetyloxy(dideuterio)methyl]-6-bromo-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[acetyloxy(dideuterio)methyl]oxan-2-yl]oxyoxan-4-yl] acetate
• PubChem CID: 18608306
• Molecular Formula: C26H35BrO17
• Molecular Weight: 703.48 g/mol
• Exact Mass: 702.13
• IUPAC Name: [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[acetyloxy(dideuterio)methyl]-6-bromo-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[acetyloxy(dideuterio)methyl]oxan-2-yl]oxyoxan-4-yl] acetate
• SMILES: [2H]C([2H])(OC(C)=O)[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O[C@H]1O[C@H](C([2H])([2H])OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C26H35BrO17/c1-10(28)35-8-17-20(21(38-13(4)31)23(25(27)42-17)40-15(6)33)44-26-24(41-16(7)34)22(39-14(5)32)19(37-12(3)30)18(43-26)9-36-11(2)29/h17-26H,8-9H2,1-7H3/t17-,18-,19+,20+,21+,22+,23-,24-,25+,26-/m1/s1/i8D2,9D2
• InChIKey: NLFHLQWXGDPOME-ORBORIBHSA-N
• XLogP: 0.00
• TPSA: 211.79 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.48
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[acetyloxy(dideuterio)methyl]-6-bromo-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[acetyloxy(dideuterio)methyl]oxan-2-yl]oxyoxan-4-yl] acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[acetyloxy(dideuterio)methyl]-6-bromo-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[acetyloxy(dideuterio)methyl]oxan-2-yl]oxyoxan-4-yl] acetate (CID 18608306) is [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[acetyloxy(dideuterio)methyl]-6-bromo-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[acetyloxy(dideuterio)methyl]oxan-2-yl]oxyoxan-4-yl] acetate.

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

The canonical SMILES for [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[acetyloxy(dideuterio)methyl]-6-bromo-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[acetyloxy(dideuterio)methyl]oxan-2-yl]oxyoxan-4-yl] acetate is [2H]C([2H])(OC(C)=O)[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O[C@H]1O[C@H](C([2H])([2H])OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is NLFHLQWXGDPOME-ORBORIBHSA-N. The full InChI is InChI=1S/C26H35BrO17/c1-10(28)35-8-17-20(21(38-13(4)31)23(25(27)42-17)40-15(6)33)44-26-24(41-16(7)34)22(39-14(5)32)19(37-12(3)30)18(43-26)9-36-11(2)29/h17-26H,8-9H2,1-7H3/t17-,18-,19+,20+,21+,22+,23-,24-,25+,26-/m1/s1/i8D2,9D2.

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

[(2R,3S,4S,5R,6R)-5-acetyloxy-2-[acetyloxy(dideuterio)methyl]-6-bromo-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[acetyloxy(dideuterio)methyl]oxan-2-yl]oxyoxan-4-yl] acetate has a molecular weight of 703.48 g/mol, XLogP of 0.00, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[acetyloxy(dideuterio)methyl]-6-bromo-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[acetyloxy(dideuterio)methyl]oxan-2-yl]oxyoxan-4-yl] acetate is sourced from PubChem (CID 18608306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).