2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide

C24H42N2O5 — CID 54660384

About 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide

2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide (PubChem CID 54660384) has the molecular formula C24H42N2O5 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
• PubChem CID: 54660384
• Molecular Formula: C24H42N2O5
• Molecular Weight: 438.61 g/mol
• Exact Mass: 438.31
• IUPAC Name: 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
• SMILES: O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CC2CCOCC2)O1)NCC1CCCCC1
• InChI: InChI=1S/C24H42N2O5/c27-20-15-26(14-19-8-10-29-11-9-19)22-7-6-21(31-23(22)17-30-16-20)12-24(28)25-13-18-4-2-1-3-5-18/h18-23,27H,1-17H2,(H,25,28)/t20-,21+,22+,23-/m0/s1
• InChIKey: RGZNDINNLTYFNJ-AFXVXQJMSA-N
• XLogP: 2.11
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.61
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide?

The IUPAC name of 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide (CID 54660384) is 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide.

What is the SMILES notation for 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide?

The canonical SMILES for 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide is O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CC2CCOCC2)O1)NCC1CCCCC1.

What is the InChIKey of 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide?

The InChIKey is RGZNDINNLTYFNJ-AFXVXQJMSA-N. The full InChI is InChI=1S/C24H42N2O5/c27-20-15-26(14-19-8-10-29-11-9-19)22-7-6-21(31-23(22)17-30-16-20)12-24(28)25-13-18-4-2-1-3-5-18/h18-23,27H,1-17H2,(H,25,28)/t20-,21+,22+,23-/m0/s1.

What are the key properties of 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide?

2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide has a molecular weight of 438.61 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide is sourced from PubChem (CID 54660384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).