methyl (1R,3aS,7aR)-4-[(E)-4-bromobut-2-enyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,3a,6,7-hexahydroindene-4-carboxylate

C20H31BrO4 — CID 10905777

IUPACmethyl (1R,3aS,7aR)-4-[(E)-4-bromobut-2-enyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,3a,6,7-hexahydroindene-4-carboxylate
SMILESCOC(=O)C1(C/C=C/CBr)C(=O)CC[C@]2(C)[C@@H]1CC[C@H]2OC(C)(C)C
InChIInChI=1S/C20H31BrO4/c1-18(2,3)25-16-9-8-14-19(16,4)12-10-15(22)20(14,17(23)24-5)11-6-7-13-21/h6-7,14,16H,8-13H2,1-5H3/b7-6+/t14-,16+,19+,20?/m0/s1
InChIKeyBFPNYAZTZCWLTE-YDGLJIRXSA-N
MW415.37 g/mol
LogP4.45
Rot. Bonds5

About methyl (1R,3aS,7aR)-4-[(E)-4-bromobut-2-enyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,3a,6,7-hexahydroindene-4-carboxylate

methyl (1R,3aS,7aR)-4-[(E)-4-bromobut-2-enyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,3a,6,7-hexahydroindene-4-carboxylate (PubChem CID 10905777) has the molecular formula C20H31BrO4 and a molecular weight of 415.37 g/mol. Its IUPAC name is methyl (1R,3aS,7aR)-4-[(E)-4-bromobut-2-enyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,3a,6,7-hexahydroindene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,7aR)-4-[(E)-4-bromobut-2-enyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,3a,6,7-hexahydroindene-4-carboxylate
PubChem CID10905777
Molecular FormulaC20H31BrO4
Molecular Weight415.37 g/mol
Exact Mass414.14
IUPAC Namemethyl (1R,3aS,7aR)-4-[(E)-4-bromobut-2-enyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,3a,6,7-hexahydroindene-4-carboxylate
SMILESCOC(=O)C1(C/C=C/CBr)C(=O)CC[C@]2(C)[C@@H]1CC[C@H]2OC(C)(C)C
InChIInChI=1S/C20H31BrO4/c1-18(2,3)25-16-9-8-14-19(16,4)12-10-15(22)20(14,17(23)24-5)11-6-7-13-21/h6-7,14,16H,8-13H2,1-5H3/b7-6+/t14-,16+,19+,20?/m0/s1
InChIKeyBFPNYAZTZCWLTE-YDGLJIRXSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,3aS,7aR)-4-[(E)-4-bromobut-2-enyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,3a,6,7-hexahydroindene-4-carboxylate 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 methyl (1R,3aS,7aR)-4-[(E)-4-bromobut-2-enyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,3a,6,7-hexahydroindene-4-carboxylate?
The IUPAC name of methyl (1R,3aS,7aR)-4-[(E)-4-bromobut-2-enyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,3a,6,7-hexahydroindene-4-carboxylate (CID 10905777) is methyl (1R,3aS,7aR)-4-[(E)-4-bromobut-2-enyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,3a,6,7-hexahydroindene-4-carboxylate.
What is the SMILES notation for methyl (1R,3aS,7aR)-4-[(E)-4-bromobut-2-enyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,3a,6,7-hexahydroindene-4-carboxylate?
The canonical SMILES for methyl (1R,3aS,7aR)-4-[(E)-4-bromobut-2-enyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,3a,6,7-hexahydroindene-4-carboxylate is COC(=O)C1(C/C=C/CBr)C(=O)CC[C@]2(C)[C@@H]1CC[C@H]2OC(C)(C)C.
What is the InChIKey of methyl (1R,3aS,7aR)-4-[(E)-4-bromobut-2-enyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,3a,6,7-hexahydroindene-4-carboxylate?
The InChIKey is BFPNYAZTZCWLTE-YDGLJIRXSA-N. The full InChI is InChI=1S/C20H31BrO4/c1-18(2,3)25-16-9-8-14-19(16,4)12-10-15(22)20(14,17(23)24-5)11-6-7-13-21/h6-7,14,16H,8-13H2,1-5H3/b7-6+/t14-,16+,19+,20?/m0/s1.
What are the key properties of methyl (1R,3aS,7aR)-4-[(E)-4-bromobut-2-enyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,3a,6,7-hexahydroindene-4-carboxylate?
methyl (1R,3aS,7aR)-4-[(E)-4-bromobut-2-enyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,3a,6,7-hexahydroindene-4-carboxylate has a molecular weight of 415.37 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aS,7aR)-4-[(E)-4-bromobut-2-enyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,3a,6,7-hexahydroindene-4-carboxylate is sourced from PubChem (CID 10905777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).