tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate

C38H56N4O8 — CID 162161129

About tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate

tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate (PubChem CID 162161129) has the molecular formula C38H56N4O8 and a molecular weight of 696.89 g/mol. Its IUPAC name is tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate
• PubChem CID: 162161129
• Molecular Formula: C38H56N4O8
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.41
• IUPAC Name: tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate
• SMILES: CC(C)(C)OC(=O)C[C@@H]1C[C@H](c2ccncc2N)O[C@@H]2CCC[C@]12O.CC(C)(C)OC(=O)C[C@H]1C[C@@H](c2ccncc2N)O[C@H]2CCC[C@@]12O
• InChI: InChI=1S/2C19H28N2O4/c2*1-18(2,3)25-17(22)10-12-9-15(13-6-8-21-11-14(13)20)24-16-5-4-7-19(12,16)23/h2*6,8,11-12,15-16,23H,4-5,7,9-10,20H2,1-3H3/t2*12-,15+,16+,19-/m10/s1
• InChIKey: ZMMOOPVKXYKJRR-FJHQJNGJSA-N
• XLogP: 5.51
• TPSA: 189.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate?

The IUPAC name of tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate (CID 162161129) is tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1C[C@H](c2ccncc2N)O[C@@H]2CCC[C@]12O.CC(C)(C)OC(=O)C[C@H]1C[C@@H](c2ccncc2N)O[C@H]2CCC[C@@]12O.

What is the InChIKey of tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate?

The InChIKey is ZMMOOPVKXYKJRR-FJHQJNGJSA-N. The full InChI is InChI=1S/2C19H28N2O4/c2*1-18(2,3)25-17(22)10-12-9-15(13-6-8-21-11-14(13)20)24-16-5-4-7-19(12,16)23/h2*6,8,11-12,15-16,23H,4-5,7,9-10,20H2,1-3H3/t2*12-,15+,16+,19-/m10/s1.

What are the key properties of tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate?

tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate has a molecular weight of 696.89 g/mol, XLogP of 5.51, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate is sourced from PubChem (CID 162161129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).