[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate

C26H41BrO3 — CID 11995335

IUPAC[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate
SMILESC=C(COC(=O)C(C)(C)C)[C@H](CC)C(=O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C
InChIInChI=1S/C26H41BrO3/c1-8-20(18(3)16-30-24(29)25(4,5)6)23(28)14-17(2)21-11-12-22-19(15-27)10-9-13-26(21,22)7/h15,17,20-22H,3,8-14,16H2,1-2,4-7H3/b19-15+/t17-,20+,21-,22+,26-/m1/s1
InChIKeyLYSCDQAWEHBKSS-WJCQOUCHSA-N
MW481.52 g/mol
LogP7.25
Rot. Bonds8

About [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate

[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate (PubChem CID 11995335) has the molecular formula C26H41BrO3 and a molecular weight of 481.52 g/mol. Its IUPAC name is [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate
PubChem CID11995335
Molecular FormulaC26H41BrO3
Molecular Weight481.52 g/mol
Exact Mass480.22
IUPAC Name[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate
SMILESC=C(COC(=O)C(C)(C)C)[C@H](CC)C(=O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C
InChIInChI=1S/C26H41BrO3/c1-8-20(18(3)16-30-24(29)25(4,5)6)23(28)14-17(2)21-11-12-22-19(15-27)10-9-13-26(21,22)7/h15,17,20-22H,3,8-14,16H2,1-2,4-7H3/b19-15+/t17-,20+,21-,22+,26-/m1/s1
InChIKeyLYSCDQAWEHBKSS-WJCQOUCHSA-N
XLogP7.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate 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 [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate (CID 11995335) is [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate is C=C(COC(=O)C(C)(C)C)[C@H](CC)C(=O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.
What is the InChIKey of [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate?
The InChIKey is LYSCDQAWEHBKSS-WJCQOUCHSA-N. The full InChI is InChI=1S/C26H41BrO3/c1-8-20(18(3)16-30-24(29)25(4,5)6)23(28)14-17(2)21-11-12-22-19(15-27)10-9-13-26(21,22)7/h15,17,20-22H,3,8-14,16H2,1-2,4-7H3/b19-15+/t17-,20+,21-,22+,26-/m1/s1.
What are the key properties of [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate?
[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate has a molecular weight of 481.52 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11995335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).