N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyloxolane-2-carboxamide

C28H39IN2O8 — CID 6719282

About N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyloxolane-2-carboxamide

N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyloxolane-2-carboxamide (PubChem CID 6719282) has the molecular formula C28H39IN2O8 and a molecular weight of 658.53 g/mol. Its IUPAC name is N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyloxolane-2-carboxamide
• PubChem CID: 6719282
• Molecular Formula: C28H39IN2O8
• Molecular Weight: 658.53 g/mol
• Exact Mass: 658.18
• IUPAC Name: N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyloxolane-2-carboxamide
• SMILES: CCCCCCN(C(=O)C1CCCO1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
• InChI: InChI=1S/C28H39IN2O8/c1-3-4-5-6-10-31(28(36)22-8-7-12-38-22)21-15-19(27(35)30-9-11-32)16-23(25(21)34)39-26-20(29)13-18(17-33)14-24(26)37-2/h13-14,16-17,21-23,25,32,34H,3-12,15H2,1-2H3,(H,30,35)/t21-,22?,23+,25+/m1/s1
• InChIKey: NQIWKLQLTYVLNQ-CHIQVDSJSA-N
• XLogP: 2.62
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.53
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyloxolane-2-carboxamide?

The IUPAC name of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyloxolane-2-carboxamide (CID 6719282) is N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyloxolane-2-carboxamide.

What is the SMILES notation for N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyloxolane-2-carboxamide?

The canonical SMILES for N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyloxolane-2-carboxamide is CCCCCCN(C(=O)C1CCCO1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O.

What is the InChIKey of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyloxolane-2-carboxamide?

The InChIKey is NQIWKLQLTYVLNQ-CHIQVDSJSA-N. The full InChI is InChI=1S/C28H39IN2O8/c1-3-4-5-6-10-31(28(36)22-8-7-12-38-22)21-15-19(27(35)30-9-11-32)16-23(25(21)34)39-26-20(29)13-18(17-33)14-24(26)37-2/h13-14,16-17,21-23,25,32,34H,3-12,15H2,1-2H3,(H,30,35)/t21-,22?,23+,25+/m1/s1.

What are the key properties of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyloxolane-2-carboxamide?

N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyloxolane-2-carboxamide has a molecular weight of 658.53 g/mol, XLogP of 2.62, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyloxolane-2-carboxamide is sourced from PubChem (CID 6719282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).