phenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate

C20H20BrFO10 — CID 101131940

IUPACphenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](Br)(C(=O)OCC(=O)c2ccccc2)O[C@H]1F
InChIInChI=1S/C20H20BrFO10/c1-10(23)29-15-16(30-11(2)24)18(22)32-20(21,17(15)31-12(3)25)19(27)28-9-14(26)13-7-5-4-6-8-13/h4-8,15-18H,9H2,1-3H3/t15-,16-,17+,18-,20+/m1/s1
InChIKeyCXXVZMQRKQJXBF-NUABRCLCSA-N
MW519.27 g/mol
LogP1.62
Rot. Bonds7

About phenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate

phenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate (PubChem CID 101131940) has the molecular formula C20H20BrFO10 and a molecular weight of 519.27 g/mol. Its IUPAC name is phenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate.

Molecular Properties

Compound Namephenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate
PubChem CID101131940
Molecular FormulaC20H20BrFO10
Molecular Weight519.27 g/mol
Exact Mass518.02
IUPAC Namephenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](Br)(C(=O)OCC(=O)c2ccccc2)O[C@H]1F
InChIInChI=1S/C20H20BrFO10/c1-10(23)29-15-16(30-11(2)24)18(22)32-20(21,17(15)31-12(3)25)19(27)28-9-14(26)13-7-5-4-6-8-13/h4-8,15-18H,9H2,1-3H3/t15-,16-,17+,18-,20+/m1/s1
InChIKeyCXXVZMQRKQJXBF-NUABRCLCSA-N
XLogP1.62
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.27
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate?
The IUPAC name of phenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate (CID 101131940) is phenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate.
What is the SMILES notation for phenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate?
The canonical SMILES for phenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](Br)(C(=O)OCC(=O)c2ccccc2)O[C@H]1F.
What is the InChIKey of phenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate?
The InChIKey is CXXVZMQRKQJXBF-NUABRCLCSA-N. The full InChI is InChI=1S/C20H20BrFO10/c1-10(23)29-15-16(30-11(2)24)18(22)32-20(21,17(15)31-12(3)25)19(27)28-9-14(26)13-7-5-4-6-8-13/h4-8,15-18H,9H2,1-3H3/t15-,16-,17+,18-,20+/m1/s1.
What are the key properties of phenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate?
phenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate has a molecular weight of 519.27 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate is sourced from PubChem (CID 101131940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).