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

C23H39BrO2 — CID 58668297

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

(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)heptane-1,4-diol (PubChem CID 58668297) has the molecular formula C23H39BrO2 and a molecular weight of 427.47 g/mol. Its IUPAC name is (3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)heptane-1,4-diol.

Molecular Properties

• Compound Name: (3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)heptane-1,4-diol
• PubChem CID: 58668297
• Molecular Formula: C23H39BrO2
• Molecular Weight: 427.47 g/mol
• Exact Mass: 426.21
• IUPAC Name: (3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)heptane-1,4-diol
• SMILES: C=C(CO)[C@H](CC(C)C)[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C
• InChI: InChI=1S/C23H39BrO2/c1-15(2)11-19(17(4)14-25)22(26)12-16(3)20-8-9-21-18(13-24)7-6-10-23(20,21)5/h13,15-16,19-22,25-26H,4,6-12,14H2,1-3,5H3/b18-13+/t16-,19+,20-,21+,22+,23-/m1/s1
• InChIKey: QIDKPVJHJCRPFE-BWRDPLSISA-N
• XLogP: 6.08
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.47
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)heptane-1,4-diol (CID 58668297) is (3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)heptane-1,4-diol.

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

The canonical SMILES for (3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)heptane-1,4-diol is C=C(CO)[C@H](CC(C)C)[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.

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

The InChIKey is QIDKPVJHJCRPFE-BWRDPLSISA-N. The full InChI is InChI=1S/C23H39BrO2/c1-15(2)11-19(17(4)14-25)22(26)12-16(3)20-8-9-21-18(13-24)7-6-10-23(20,21)5/h13,15-16,19-22,25-26H,4,6-12,14H2,1-3,5H3/b18-13+/t16-,19+,20-,21+,22+,23-/m1/s1.

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

(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)heptane-1,4-diol has a molecular weight of 427.47 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)heptane-1,4-diol is sourced from PubChem (CID 58668297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).