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

C21H35BrO2 — CID 118213826

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

(4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-dimethyl-2-methylideneheptane-1,4-diol (PubChem CID 118213826) has the molecular formula C21H35BrO2 and a molecular weight of 399.41 g/mol. Its IUPAC name is (4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-dimethyl-2-methylideneheptane-1,4-diol.

Molecular Properties

• Compound Name: (4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-dimethyl-2-methylideneheptane-1,4-diol
• PubChem CID: 118213826
• Molecular Formula: C21H35BrO2
• Molecular Weight: 399.41 g/mol
• Exact Mass: 398.18
• IUPAC Name: (4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-dimethyl-2-methylideneheptane-1,4-diol
• SMILES: C=C(CO)C(C)(C)[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C
• InChI: InChI=1S/C21H35BrO2/c1-14(11-19(24)20(3,4)15(2)13-23)17-8-9-18-16(12-22)7-6-10-21(17,18)5/h12,14,17-19,23-24H,2,6-11,13H2,1,3-5H3/b16-12+/t14-,17-,18+,19-,21-/m1/s1
• InChIKey: RIYSZKAQHGECNZ-MUIGMZJSSA-N
• XLogP: 5.44
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.41
LogP ≤ 5	5.44
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 (4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-dimethyl-2-methylideneheptane-1,4-diol?

The IUPAC name of (4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-dimethyl-2-methylideneheptane-1,4-diol (CID 118213826) is (4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-dimethyl-2-methylideneheptane-1,4-diol.

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

The canonical SMILES for (4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-dimethyl-2-methylideneheptane-1,4-diol is C=C(CO)C(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 (4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-dimethyl-2-methylideneheptane-1,4-diol?

The InChIKey is RIYSZKAQHGECNZ-MUIGMZJSSA-N. The full InChI is InChI=1S/C21H35BrO2/c1-14(11-19(24)20(3,4)15(2)13-23)17-8-9-18-16(12-22)7-6-10-21(17,18)5/h12,14,17-19,23-24H,2,6-11,13H2,1,3-5H3/b16-12+/t14-,17-,18+,19-,21-/m1/s1.

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

(4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-dimethyl-2-methylideneheptane-1,4-diol has a molecular weight of 399.41 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-dimethyl-2-methylideneheptane-1,4-diol is sourced from PubChem (CID 118213826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).