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

C19H23BrO5 — CID 67183142

IUPAC2-[(3aR,5S,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]butanoic acid
SMILESCCC(C(=O)O)[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1C=Cc1ccc(Br)cc1
InChIInChI=1S/C19H23BrO5/c1-4-13(17(21)22)15-14(10-7-11-5-8-12(20)9-6-11)23-18-16(15)24-19(2,3)25-18/h5-10,13-16,18H,4H2,1-3H3,(H,21,22)/t13?,14-,15+,16+,18+/m0/s1
InChIKeyCNKAASKTRHCWLD-KAFHFREQSA-N
MW411.29 g/mol
LogP4.07
Rot. Bonds5

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

2-[(3aR,5S,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]butanoic acid (PubChem CID 67183142) has the molecular formula C19H23BrO5 and a molecular weight of 411.29 g/mol. Its IUPAC name is 2-[(3aR,5S,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]butanoic acid.

Molecular Properties

Compound Name2-[(3aR,5S,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]butanoic acid
PubChem CID67183142
Molecular FormulaC19H23BrO5
Molecular Weight411.29 g/mol
Exact Mass410.07
IUPAC Name2-[(3aR,5S,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]butanoic acid
SMILESCCC(C(=O)O)[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1C=Cc1ccc(Br)cc1
InChIInChI=1S/C19H23BrO5/c1-4-13(17(21)22)15-14(10-7-11-5-8-12(20)9-6-11)23-18-16(15)24-19(2,3)25-18/h5-10,13-16,18H,4H2,1-3H3,(H,21,22)/t13?,14-,15+,16+,18+/m0/s1
InChIKeyCNKAASKTRHCWLD-KAFHFREQSA-N
XLogP4.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5S,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]butanoic acid?
The IUPAC name of 2-[(3aR,5S,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]butanoic acid (CID 67183142) is 2-[(3aR,5S,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]butanoic acid.
What is the SMILES notation for 2-[(3aR,5S,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]butanoic acid?
The canonical SMILES for 2-[(3aR,5S,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]butanoic acid is CCC(C(=O)O)[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1C=Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(3aR,5S,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]butanoic acid?
The InChIKey is CNKAASKTRHCWLD-KAFHFREQSA-N. The full InChI is InChI=1S/C19H23BrO5/c1-4-13(17(21)22)15-14(10-7-11-5-8-12(20)9-6-11)23-18-16(15)24-19(2,3)25-18/h5-10,13-16,18H,4H2,1-3H3,(H,21,22)/t13?,14-,15+,16+,18+/m0/s1.
What are the key properties of 2-[(3aR,5S,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]butanoic acid?
2-[(3aR,5S,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]butanoic acid has a molecular weight of 411.29 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5S,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]butanoic acid is sourced from PubChem (CID 67183142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).