[(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetra(butanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl butanoate

C28H45NO10 — CID 11642514

About [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetra(butanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl butanoate

[(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetra(butanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl butanoate (PubChem CID 11642514) has the molecular formula C28H45NO10 and a molecular weight of 555.67 g/mol. Its IUPAC name is [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetra(butanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl butanoate.

Molecular Properties

• Compound Name: [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetra(butanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl butanoate
• PubChem CID: 11642514
• Molecular Formula: C28H45NO10
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.30
• IUPAC Name: [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetra(butanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl butanoate
• SMILES: CCCC(=O)OC[C@@H]1[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]2[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)CN21
• InChI: InChI=1S/C28H45NO10/c1-6-11-20(30)35-17-18-26(37-22(32)13-8-3)28(39-24(34)15-10-5)25-27(38-23(33)14-9-4)19(16-29(18)25)36-21(31)12-7-2/h18-19,25-28H,6-17H2,1-5H3/t18-,19+,25-,26-,27-,28-/m1/s1
• InChIKey: FUOHGGDYKAWALP-OGWHKZBLSA-N
• XLogP: 3.24
• TPSA: 134.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetra(butanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl butanoate?

The IUPAC name of [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetra(butanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl butanoate (CID 11642514) is [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetra(butanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl butanoate.

What is the SMILES notation for [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetra(butanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl butanoate?

The canonical SMILES for [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetra(butanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl butanoate is CCCC(=O)OC[C@@H]1[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]2[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)CN21.

What is the InChIKey of [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetra(butanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl butanoate?

The InChIKey is FUOHGGDYKAWALP-OGWHKZBLSA-N. The full InChI is InChI=1S/C28H45NO10/c1-6-11-20(30)35-17-18-26(37-22(32)13-8-3)28(39-24(34)15-10-5)25-27(38-23(33)14-9-4)19(16-29(18)25)36-21(31)12-7-2/h18-19,25-28H,6-17H2,1-5H3/t18-,19+,25-,26-,27-,28-/m1/s1.

What are the key properties of [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetra(butanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl butanoate?

[(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetra(butanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl butanoate has a molecular weight of 555.67 g/mol, XLogP of 3.24, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetra(butanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl butanoate is sourced from PubChem (CID 11642514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).