[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate

C21H23BrO9 — CID 102247867

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OC[C@H]2O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C21H23BrO9/c1-5-14-6-8-15(9-7-14)21(26)27-10-16-17(28-11(2)23)18(29-12(3)24)19(20(22)31-16)30-13(4)25/h5-9,16-20H,1,10H2,2-4H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyAFJKVRVWBPNJDZ-OBKDMQGPSA-N
MW499.31 g/mol
LogP2.40
Rot. Bonds7

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate (PubChem CID 102247867) has the molecular formula C21H23BrO9 and a molecular weight of 499.31 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate
PubChem CID102247867
Molecular FormulaC21H23BrO9
Molecular Weight499.31 g/mol
Exact Mass498.05
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OC[C@H]2O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C21H23BrO9/c1-5-14-6-8-15(9-7-14)21(26)27-10-16-17(28-11(2)23)18(29-12(3)24)19(20(22)31-16)30-13(4)25/h5-9,16-20H,1,10H2,2-4H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyAFJKVRVWBPNJDZ-OBKDMQGPSA-N
XLogP2.40
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

(3-methyloxiran-2-yl)methyl 4-ethenylbenzoate
CID 88520100
[(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 134878301
[(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate
CID 10509155
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 11729291
[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 46780904
[(3R,5S,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 90250816
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 11006833
[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 59760908
[(2R,3R,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894
[3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate
CID 88663758
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 22882839
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate
CID 87432565

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate (CID 102247867) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate is C=Cc1ccc(C(=O)OC[C@H]2O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate?
The InChIKey is AFJKVRVWBPNJDZ-OBKDMQGPSA-N. The full InChI is InChI=1S/C21H23BrO9/c1-5-14-6-8-15(9-7-14)21(26)27-10-16-17(28-11(2)23)18(29-12(3)24)19(20(22)31-16)30-13(4)25/h5-9,16-20H,1,10H2,2-4H3/t16-,17-,18+,19-,20+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate has a molecular weight of 499.31 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate is sourced from PubChem (CID 102247867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).