[(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5S,6S)-5-chloro-3-oxo-6-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyloxan-3-yl] acetate

C25H29ClO9Se — CID 101154104

About [(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5S,6S)-5-chloro-3-oxo-6-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5S,6S)-5-chloro-3-oxo-6-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyloxan-3-yl] acetate (PubChem CID 101154104) has the molecular formula C25H29ClO9Se and a molecular weight of 587.91 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5S,6S)-5-chloro-3-oxo-6-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5S,6S)-5-chloro-3-oxo-6-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyloxan-3-yl] acetate
• PubChem CID: 101154104
• Molecular Formula: C25H29ClO9Se
• Molecular Weight: 587.91 g/mol
• Exact Mass: 588.07
• IUPAC Name: [(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5S,6S)-5-chloro-3-oxo-6-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyloxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@@H](C[C@@H]2C(=O)[C@H]3O[C@@H]2[C@H]([Se]c2ccccc2)[C@H]3Cl)[C@H]1OC(C)=O
• InChI: InChI=1S/C25H29ClO9Se/c1-11-20(32-12(2)27)24(34-14(4)29)22(33-13(3)28)17(31-11)10-16-19(30)23-18(26)25(21(16)35-23)36-15-8-6-5-7-9-15/h5-9,11,16-18,20-25H,10H2,1-4H3/t11-,16+,17-,18-,20+,21-,22+,23-,24+,25+/m0/s1
• InChIKey: FIHDOCQJNKCQCE-WREYVAQVSA-N
• XLogP: 1.35
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.91
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5S,6S)-5-chloro-3-oxo-6-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5S,6S)-5-chloro-3-oxo-6-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyloxan-3-yl] acetate (CID 101154104) is [(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5S,6S)-5-chloro-3-oxo-6-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5S,6S)-5-chloro-3-oxo-6-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5S,6S)-5-chloro-3-oxo-6-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@@H](C[C@@H]2C(=O)[C@H]3O[C@@H]2[C@H]([Se]c2ccccc2)[C@H]3Cl)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5S,6S)-5-chloro-3-oxo-6-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyloxan-3-yl] acetate?

The InChIKey is FIHDOCQJNKCQCE-WREYVAQVSA-N. The full InChI is InChI=1S/C25H29ClO9Se/c1-11-20(32-12(2)27)24(34-14(4)29)22(33-13(3)28)17(31-11)10-16-19(30)23-18(26)25(21(16)35-23)36-15-8-6-5-7-9-15/h5-9,11,16-18,20-25H,10H2,1-4H3/t11-,16+,17-,18-,20+,21-,22+,23-,24+,25+/m0/s1.

What are the key properties of [(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5S,6S)-5-chloro-3-oxo-6-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyloxan-3-yl] acetate?

[(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5S,6S)-5-chloro-3-oxo-6-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyloxan-3-yl] acetate has a molecular weight of 587.91 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5S,6S)-5-chloro-3-oxo-6-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 101154104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).