(1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol

C20H31IO — CID 57020646

About (1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol

(1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol (PubChem CID 57020646) has the molecular formula C20H31IO and a molecular weight of 414.37 g/mol. Its IUPAC name is (1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol.

Molecular Properties

• Compound Name: (1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol
• PubChem CID: 57020646
• Molecular Formula: C20H31IO
• Molecular Weight: 414.37 g/mol
• Exact Mass: 414.14
• IUPAC Name: (1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol
• SMILES: C[C@H](C[C@@H]1C=C[C@](C)(O)C1)[C@H]1CCC2C(=CI)CCC[C@@]21C
• InChI: InChI=1S/C20H31IO/c1-14(11-15-8-10-19(2,22)12-15)17-6-7-18-16(13-21)5-4-9-20(17,18)3/h8,10,13-15,17-18,22H,4-7,9,11-12H2,1-3H3/t14-,15+,17-,18?,19+,20-/m1/s1
• InChIKey: IQYLDKXBGUAFDL-PRBKGLPDSA-N
• XLogP: 5.88
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.37
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol?

The IUPAC name of (1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol (CID 57020646) is (1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol.

What is the SMILES notation for (1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol?

The canonical SMILES for (1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol is C[C@H](C[C@@H]1C=C[C@](C)(O)C1)[C@H]1CCC2C(=CI)CCC[C@@]21C.

What is the InChIKey of (1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol?

The InChIKey is IQYLDKXBGUAFDL-PRBKGLPDSA-N. The full InChI is InChI=1S/C20H31IO/c1-14(11-15-8-10-19(2,22)12-15)17-6-7-18-16(13-21)5-4-9-20(17,18)3/h8,10,13-15,17-18,22H,4-7,9,11-12H2,1-3H3/t14-,15+,17-,18?,19+,20-/m1/s1.

What are the key properties of (1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol?

(1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol has a molecular weight of 414.37 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol is sourced from PubChem (CID 57020646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).