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

C21H31BrO2 — CID 91145922

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

(4R,5R)-5-[(2R)-2-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one (PubChem CID 91145922) has the molecular formula C21H31BrO2 and a molecular weight of 395.38 g/mol. Its IUPAC name is (4R,5R)-5-[(2R)-2-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one.

Molecular Properties

• Compound Name: (4R,5R)-5-[(2R)-2-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one
• PubChem CID: 91145922
• Molecular Formula: C21H31BrO2
• Molecular Weight: 395.38 g/mol
• Exact Mass: 394.15
• IUPAC Name: (4R,5R)-5-[(2R)-2-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one
• SMILES: C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3C(=CBr)CCC[C@]23C)[C@@H]1CC
• InChI: InChI=1S/C21H31BrO2/c1-5-16-14(3)20(23)24-19(16)11-13(2)17-8-9-18-15(12-22)7-6-10-21(17,18)4/h12-13,16-19H,3,5-11H2,1-2,4H3/t13-,16-,17-,18+,19-,21-/m1/s1
• InChIKey: SHFLALSIJFVQGM-JKELCNRMSA-N
• XLogP: 6.02
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.38
LogP ≤ 5	6.02
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,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one?

The IUPAC name of (4R,5R)-5-[(2R)-2-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one (CID 91145922) is (4R,5R)-5-[(2R)-2-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one.

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

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

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

The InChIKey is SHFLALSIJFVQGM-JKELCNRMSA-N. The full InChI is InChI=1S/C21H31BrO2/c1-5-16-14(3)20(23)24-19(16)11-13(2)17-8-9-18-15(12-22)7-6-10-21(17,18)4/h12-13,16-19H,3,5-11H2,1-2,4H3/t13-,16-,17-,18+,19-,21-/m1/s1.

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

(4R,5R)-5-[(2R)-2-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one has a molecular weight of 395.38 g/mol, XLogP of 6.02, 4 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,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 91145922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).