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

C20H29BrO2 — CID 58668259

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

(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one (PubChem CID 58668259) has the molecular formula C20H29BrO2 and a molecular weight of 381.35 g/mol. Its IUPAC name is (4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one
• PubChem CID: 58668259
• Molecular Formula: C20H29BrO2
• Molecular Weight: 381.35 g/mol
• Exact Mass: 380.14
• IUPAC Name: (4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-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]1C
• InChI: InChI=1S/C20H29BrO2/c1-12(10-18-13(2)14(3)19(22)23-18)16-7-8-17-15(11-21)6-5-9-20(16,17)4/h11-13,16-18H,3,5-10H2,1-2,4H3/b15-11+/t12-,13+,16-,17+,18-,20-/m1/s1
• InChIKey: ZZMRUJKWTPPQDF-KEBSLGDESA-N
• XLogP: 5.63
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.35
LogP ≤ 5	5.63
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 (4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one?

The IUPAC name of (4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one (CID 58668259) is (4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one.

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

The canonical SMILES for (4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-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]1C.

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

The InChIKey is ZZMRUJKWTPPQDF-KEBSLGDESA-N. The full InChI is InChI=1S/C20H29BrO2/c1-12(10-18-13(2)14(3)19(22)23-18)16-7-8-17-15(11-21)6-5-9-20(16,17)4/h11-13,16-18H,3,5-10H2,1-2,4H3/b15-11+/t12-,13+,16-,17+,18-,20-/m1/s1.

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

(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one has a molecular weight of 381.35 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 58668259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).