ethyl 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate

C19H23BrO5 — CID 90974616

IUPACethyl 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=Cc1ccc(Br)cc1
InChIInChI=1S/C19H23BrO5/c1-4-22-16(21)11-14-15(10-7-12-5-8-13(20)9-6-12)23-18-17(14)24-19(2,3)25-18/h5-10,14-15,17-18H,4,11H2,1-3H3/t14-,15-,17-,18-/m1/s1
InChIKeyKEHHQTNEHZHQKN-JOCBIADPSA-N
MW411.29 g/mol
LogP3.91
Rot. Bonds5

About ethyl 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate

ethyl 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (PubChem CID 90974616) has the molecular formula C19H23BrO5 and a molecular weight of 411.29 g/mol. Its IUPAC name is ethyl 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
PubChem CID90974616
Molecular FormulaC19H23BrO5
Molecular Weight411.29 g/mol
Exact Mass410.07
IUPAC Nameethyl 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=Cc1ccc(Br)cc1
InChIInChI=1S/C19H23BrO5/c1-4-22-16(21)11-14-15(10-7-12-5-8-13(20)9-6-12)23-18-17(14)24-19(2,3)25-18/h5-10,14-15,17-18H,4,11H2,1-3H3/t14-,15-,17-,18-/m1/s1
InChIKeyKEHHQTNEHZHQKN-JOCBIADPSA-N
XLogP3.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (CID 90974616) is ethyl 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is CCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=Cc1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The InChIKey is KEHHQTNEHZHQKN-JOCBIADPSA-N. The full InChI is InChI=1S/C19H23BrO5/c1-4-22-16(21)11-14-15(10-7-12-5-8-13(20)9-6-12)23-18-17(14)24-19(2,3)25-18/h5-10,14-15,17-18H,4,11H2,1-3H3/t14-,15-,17-,18-/m1/s1.
What are the key properties of ethyl 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
ethyl 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate has a molecular weight of 411.29 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 90974616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).