methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

C23H34IO3P — CID 146208521

About methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (PubChem CID 146208521) has the molecular formula C23H34IO3P and a molecular weight of 516.40 g/mol. Its IUPAC name is methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
• PubChem CID: 146208521
• Molecular Formula: C23H34IO3P
• Molecular Weight: 516.40 g/mol
• Exact Mass: 516.13
• IUPAC Name: methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
• SMILES: CC#CCC(C)C/C=C/C1[C@H]2CC(=CCCCC(=O)OC)C[C@H]2C[C@H]1OPI
• InChI: InChI=1S/C23H34IO3P/c1-4-5-9-17(2)10-8-12-20-21-15-18(11-6-7-13-23(25)26-3)14-19(21)16-22(20)27-28-24/h8,11-12,17,19-22,28H,6-7,9-10,13-16H2,1-3H3/b12-8+,18-11?/t17?,19-,20?,21-,22+/m0/s1
• InChIKey: PTMWJHMJKIWVBU-TYVNHHQYSA-N
• XLogP: 6.63
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.40
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?

The IUPAC name of methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (CID 146208521) is methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

What is the SMILES notation for methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?

The canonical SMILES for methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is CC#CCC(C)C/C=C/C1[C@H]2CC(=CCCCC(=O)OC)C[C@H]2C[C@H]1OPI.

What is the InChIKey of methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?

The InChIKey is PTMWJHMJKIWVBU-TYVNHHQYSA-N. The full InChI is InChI=1S/C23H34IO3P/c1-4-5-9-17(2)10-8-12-20-21-15-18(11-6-7-13-23(25)26-3)14-19(21)16-22(20)27-28-24/h8,11-12,17,19-22,28H,6-7,9-10,13-16H2,1-3H3/b12-8+,18-11?/t17?,19-,20?,21-,22+/m0/s1.

What are the key properties of methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?

methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate has a molecular weight of 516.40 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is sourced from PubChem (CID 146208521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).