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

C23H39BrO2 — CID 90725383

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

(3S,4S,6R)-6-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-2-methylideneheptane-1,4-diol (PubChem CID 90725383) has the molecular formula C23H39BrO2 and a molecular weight of 427.47 g/mol. Its IUPAC name is (3S,4S,6R)-6-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-2-methylideneheptane-1,4-diol.

Molecular Properties

• Compound Name: (3S,4S,6R)-6-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-2-methylideneheptane-1,4-diol
• PubChem CID: 90725383
• Molecular Formula: C23H39BrO2
• Molecular Weight: 427.47 g/mol
• Exact Mass: 426.21
• IUPAC Name: (3S,4S,6R)-6-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-2-methylideneheptane-1,4-diol
• SMILES: C=C(CO)[C@H](CCCC)[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2C(=CBr)CCC[C@]12C
• InChI: InChI=1S/C23H39BrO2/c1-5-6-9-19(17(3)15-25)22(26)13-16(2)20-10-11-21-18(14-24)8-7-12-23(20,21)4/h14,16,19-22,25-26H,3,5-13,15H2,1-2,4H3/t16-,19+,20-,21+,22+,23-/m1/s1
• InChIKey: HWNISPNYJWKXEK-SKUFLTFTSA-N
• XLogP: 6.22
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.47
LogP ≤ 5	6.22
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,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-2-methylideneheptane-1,4-diol?

The IUPAC name of (3S,4S,6R)-6-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-2-methylideneheptane-1,4-diol (CID 90725383) is (3S,4S,6R)-6-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-2-methylideneheptane-1,4-diol.

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

The canonical SMILES for (3S,4S,6R)-6-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-2-methylideneheptane-1,4-diol is C=C(CO)[C@H](CCCC)[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2C(=CBr)CCC[C@]12C.

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

The InChIKey is HWNISPNYJWKXEK-SKUFLTFTSA-N. The full InChI is InChI=1S/C23H39BrO2/c1-5-6-9-19(17(3)15-25)22(26)13-16(2)20-10-11-21-18(14-24)8-7-12-23(20,21)4/h14,16,19-22,25-26H,3,5-13,15H2,1-2,4H3/t16-,19+,20-,21+,22+,23-/m1/s1.

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

(3S,4S,6R)-6-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-2-methylideneheptane-1,4-diol has a molecular weight of 427.47 g/mol, XLogP of 6.22, 9 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,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-2-methylideneheptane-1,4-diol is sourced from PubChem (CID 90725383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).