(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-7-(1,1-difluoro-2-oxopropyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide

C28H41F2NO6 — CID 158498500

About (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-7-(1,1-difluoro-2-oxopropyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide

(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-7-(1,1-difluoro-2-oxopropyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide (PubChem CID 158498500) has the molecular formula C28H41F2NO6 and a molecular weight of 525.63 g/mol. Its IUPAC name is (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-7-(1,1-difluoro-2-oxopropyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-7-(1,1-difluoro-2-oxopropyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
• PubChem CID: 158498500
• Molecular Formula: C28H41F2NO6
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.29
• IUPAC Name: (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-7-(1,1-difluoro-2-oxopropyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
• SMILES: CC(=O)C(F)(F)[C@H]1C[C@@]2(CO2)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]2C)O1
• InChI: InChI=1S/C28H41F2NO6/c1-16(2)7-12-25(33)31-21-13-18(4)22(36-19(21)5)10-8-17(3)9-11-23-26(34)27(15-35-27)14-24(37-23)28(29,30)20(6)32/h7-9,11-12,16,18-19,21-24,26,34H,10,13-15H2,1-6H3,(H,31,33)/b11-9+,12-7-,17-8+/t18-,19+,21+,22-,23+,24+,26+,27+/m0/s1
• InChIKey: KQWOMDAENUTPQY-YHEMMULUSA-N
• XLogP: 3.90
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-7-(1,1-difluoro-2-oxopropyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?

The IUPAC name of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-7-(1,1-difluoro-2-oxopropyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide (CID 158498500) is (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-7-(1,1-difluoro-2-oxopropyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide.

What is the SMILES notation for (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-7-(1,1-difluoro-2-oxopropyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?

The canonical SMILES for (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-7-(1,1-difluoro-2-oxopropyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide is CC(=O)C(F)(F)[C@H]1C[C@@]2(CO2)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]2C)O1.

What is the InChIKey of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-7-(1,1-difluoro-2-oxopropyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?

The InChIKey is KQWOMDAENUTPQY-YHEMMULUSA-N. The full InChI is InChI=1S/C28H41F2NO6/c1-16(2)7-12-25(33)31-21-13-18(4)22(36-19(21)5)10-8-17(3)9-11-23-26(34)27(15-35-27)14-24(37-23)28(29,30)20(6)32/h7-9,11-12,16,18-19,21-24,26,34H,10,13-15H2,1-6H3,(H,31,33)/b11-9+,12-7-,17-8+/t18-,19+,21+,22-,23+,24+,26+,27+/m0/s1.

What are the key properties of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-7-(1,1-difluoro-2-oxopropyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?

(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-7-(1,1-difluoro-2-oxopropyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide has a molecular weight of 525.63 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-7-(1,1-difluoro-2-oxopropyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide is sourced from PubChem (CID 158498500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).