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

C28H41NO6 — CID 157496809

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

(Z)-N-[(2R,3R,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]-4-methylpent-2-enamide (PubChem CID 157496809) has the molecular formula C28H41NO6 and a molecular weight of 487.64 g/mol. Its IUPAC name is (Z)-N-[(2R,3R,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]-4-methylpent-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(2R,3R,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]-4-methylpent-2-enamide
• PubChem CID: 157496809
• Molecular Formula: C28H41NO6
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.29
• IUPAC Name: (Z)-N-[(2R,3R,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]-4-methylpent-2-enamide
• SMILES: CC(=O)C[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=C2C)O1
• InChI: InChI=1S/C28H41NO6/c1-17(2)7-12-26(31)29-23-13-19(4)24(34-21(23)6)10-8-18(3)9-11-25-27(32)28(16-33-28)15-22(35-25)14-20(5)30/h7-9,11-13,17,21-25,27,32H,10,14-16H2,1-6H3,(H,29,31)/b11-9+,12-7-,18-8+/t21-,22-,23-,24+,25-,27-,28-/m1/s1
• InChIKey: TXSDSILPGZSHEP-RQUZSBTRSA-N
• XLogP: 3.58
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]-4-methylpent-2-enamide?

The IUPAC name of (Z)-N-[(2R,3R,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]-4-methylpent-2-enamide (CID 157496809) is (Z)-N-[(2R,3R,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]-4-methylpent-2-enamide.

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

The canonical SMILES for (Z)-N-[(2R,3R,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]-4-methylpent-2-enamide is CC(=O)C[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=C2C)O1.

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

The InChIKey is TXSDSILPGZSHEP-RQUZSBTRSA-N. The full InChI is InChI=1S/C28H41NO6/c1-17(2)7-12-26(31)29-23-13-19(4)24(34-21(23)6)10-8-18(3)9-11-25-27(32)28(16-33-28)15-22(35-25)14-20(5)30/h7-9,11-13,17,21-25,27,32H,10,14-16H2,1-6H3,(H,29,31)/b11-9+,12-7-,18-8+/t21-,22-,23-,24+,25-,27-,28-/m1/s1.

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

(Z)-N-[(2R,3R,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]-4-methylpent-2-enamide has a molecular weight of 487.64 g/mol, XLogP of 3.58, 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,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]-4-methylpent-2-enamide is sourced from PubChem (CID 157496809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).