[(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylpropanoate

C28H47NO3 — CID 70396749

About [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylpropanoate

[(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylpropanoate (PubChem CID 70396749) has the molecular formula C28H47NO3 and a molecular weight of 445.69 g/mol. Its IUPAC name is [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylpropanoate.

Molecular Properties

• Compound Name: [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylpropanoate
• PubChem CID: 70396749
• Molecular Formula: C28H47NO3
• Molecular Weight: 445.69 g/mol
• Exact Mass: 445.36
• IUPAC Name: [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylpropanoate
• SMILES: C=C[C@@H](C)CC(=O)[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC(OC(=O)CCN3CCCCC3)[C@]12C
• InChI: InChI=1S/C28H47NO3/c1-7-20(2)19-22(30)26-21(3)11-12-23-27(4,5)15-13-24(28(23,26)6)32-25(31)14-18-29-16-9-8-10-17-29/h7,20-21,23-24,26H,1,8-19H2,2-6H3/t20-,21+,23+,24?,26-,28-/m1/s1
• InChIKey: BYGWHFSWSRDKLL-IZAWGKORSA-N
• XLogP: 6.04
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.69
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylpropanoate?

The IUPAC name of [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylpropanoate (CID 70396749) is [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylpropanoate.

What is the SMILES notation for [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylpropanoate?

The canonical SMILES for [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylpropanoate is C=C[C@@H](C)CC(=O)[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC(OC(=O)CCN3CCCCC3)[C@]12C.

What is the InChIKey of [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylpropanoate?

The InChIKey is BYGWHFSWSRDKLL-IZAWGKORSA-N. The full InChI is InChI=1S/C28H47NO3/c1-7-20(2)19-22(30)26-21(3)11-12-23-27(4,5)15-13-24(28(23,26)6)32-25(31)14-18-29-16-9-8-10-17-29/h7,20-21,23-24,26H,1,8-19H2,2-6H3/t20-,21+,23+,24?,26-,28-/m1/s1.

What are the key properties of [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylpropanoate?

[(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylpropanoate has a molecular weight of 445.69 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylpropanoate is sourced from PubChem (CID 70396749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).