(4R,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-propyloxolan-2-one

C22H33BrO2 — CID 11994890

About (4R,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-propyloxolan-2-one

(4R,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-propyloxolan-2-one (PubChem CID 11994890) has the molecular formula C22H33BrO2 and a molecular weight of 409.41 g/mol. Its IUPAC name is (4R,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-propyloxolan-2-one.

Molecular Properties

• Compound Name: (4R,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-propyloxolan-2-one
• PubChem CID: 11994890
• Molecular Formula: C22H33BrO2
• Molecular Weight: 409.41 g/mol
• Exact Mass: 408.17
• IUPAC Name: (4R,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-propyloxolan-2-one
• SMILES: C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/Br)CCC[C@]23C)[C@@H]1CCC
• InChI: InChI=1S/C22H33BrO2/c1-5-7-17-15(3)21(24)25-20(17)12-14(2)18-9-10-19-16(13-23)8-6-11-22(18,19)4/h13-14,17-20H,3,5-12H2,1-2,4H3/b16-13+/t14-,17-,18-,19+,20-,22-/m1/s1
• InChIKey: LXOXVLSXJXPUJC-MIUAUYCMSA-N
• XLogP: 6.41
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.41
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-propyloxolan-2-one?

The IUPAC name of (4R,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-propyloxolan-2-one (CID 11994890) is (4R,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-propyloxolan-2-one.

What is the SMILES notation for (4R,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-propyloxolan-2-one?

The canonical SMILES for (4R,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-propyloxolan-2-one is C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/Br)CCC[C@]23C)[C@@H]1CCC.

What is the InChIKey of (4R,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-propyloxolan-2-one?

The InChIKey is LXOXVLSXJXPUJC-MIUAUYCMSA-N. The full InChI is InChI=1S/C22H33BrO2/c1-5-7-17-15(3)21(24)25-20(17)12-14(2)18-9-10-19-16(13-23)8-6-11-22(18,19)4/h13-14,17-20H,3,5-12H2,1-2,4H3/b16-13+/t14-,17-,18-,19+,20-,22-/m1/s1.

What are the key properties of (4R,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-propyloxolan-2-one?

(4R,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-propyloxolan-2-one has a molecular weight of 409.41 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-propyloxolan-2-one is sourced from PubChem (CID 11994890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).