[2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone

C24H29N3O7S — CID 135334320

About [2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone

[2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone (PubChem CID 135334320) has the molecular formula C24H29N3O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is [2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
• PubChem CID: 135334320
• Molecular Formula: C24H29N3O7S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.17
• IUPAC Name: [2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
• SMILES: Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)N5CCOCC5)cs4)O[C@H]3C[C@H]2O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H29N3O7S/c1-14-10-15(2-4-19(14)27(30)31)33-12-17-16-3-5-21(34-22(16)11-20(17)28)23-25-18(13-35-23)24(29)26-6-8-32-9-7-26/h2,4,10,13,16-17,20-22,28H,3,5-9,11-12H2,1H3/t16-,17-,20-,21-,22+/m1/s1
• InChIKey: LJPOMRWWROGEBO-QFOSDGOKSA-N
• XLogP: 3.13
• TPSA: 124.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone?

The IUPAC name of [2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone (CID 135334320) is [2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone is Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)N5CCOCC5)cs4)O[C@H]3C[C@H]2O)ccc1[N+](=O)[O-].

What is the InChIKey of [2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone?

The InChIKey is LJPOMRWWROGEBO-QFOSDGOKSA-N. The full InChI is InChI=1S/C24H29N3O7S/c1-14-10-15(2-4-19(14)27(30)31)33-12-17-16-3-5-21(34-22(16)11-20(17)28)23-25-18(13-35-23)24(29)26-6-8-32-9-7-26/h2,4,10,13,16-17,20-22,28H,3,5-9,11-12H2,1H3/t16-,17-,20-,21-,22+/m1/s1.

What are the key properties of [2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone?

[2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone has a molecular weight of 503.58 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 135334320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).