[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate

C16H29NO5 — CID 14590006

IUPAC[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C16H29NO5/c1-2-3-4-5-6-7-13(19)22-12-8-9-17-10-11(18)15(20)16(21)14(12)17/h11-12,14-16,18,20-21H,2-10H2,1H3/t11-,12-,14+,15+,16+/m0/s1
InChIKeyHVVMAOLIMQQKJZ-BHQQPIICSA-N
MW315.41 g/mol
LogP0.43
Rot. Bonds7

About [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate

[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate (PubChem CID 14590006) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate.

Molecular Properties

Compound Name[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate
PubChem CID14590006
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C16H29NO5/c1-2-3-4-5-6-7-13(19)22-12-8-9-17-10-11(18)15(20)16(21)14(12)17/h11-12,14-16,18,20-21H,2-10H2,1H3/t11-,12-,14+,15+,16+/m0/s1
InChIKeyHVVMAOLIMQQKJZ-BHQQPIICSA-N
XLogP0.43
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate?
The IUPAC name of [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate (CID 14590006) is [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate.
What is the SMILES notation for [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate?
The canonical SMILES for [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate is CCCCCCCC(=O)O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12.
What is the InChIKey of [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate?
The InChIKey is HVVMAOLIMQQKJZ-BHQQPIICSA-N. The full InChI is InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-13(19)22-12-8-9-17-10-11(18)15(20)16(21)14(12)17/h11-12,14-16,18,20-21H,2-10H2,1H3/t11-,12-,14+,15+,16+/m0/s1.
What are the key properties of [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate?
[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate has a molecular weight of 315.41 g/mol, XLogP of 0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate is sourced from PubChem (CID 14590006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).