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

C16H29NO5 — CID 11587735

IUPAC[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] octanoate
SMILESCCCCCCCC(=O)OC1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H29NO5/c1-2-3-4-5-6-7-13(19)22-12-10-17-9-8-11(18)14(17)16(21)15(12)20/h11-12,14-16,18,20-21H,2-10H2,1H3/t11-,12?,14+,15+,16+/m0/s1
InChIKeyNKURCTMTURLHRY-WZAMJDMESA-N
MW315.41 g/mol
LogP0.43
Rot. Bonds7

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

[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] octanoate (PubChem CID 11587735) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] octanoate.

Molecular Properties

Compound Name[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] octanoate
PubChem CID11587735
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] octanoate
SMILESCCCCCCCC(=O)OC1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H29NO5/c1-2-3-4-5-6-7-13(19)22-12-10-17-9-8-11(18)14(17)16(21)15(12)20/h11-12,14-16,18,20-21H,2-10H2,1H3/t11-,12?,14+,15+,16+/m0/s1
InChIKeyNKURCTMTURLHRY-WZAMJDMESA-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,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] octanoate?
The IUPAC name of [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] octanoate (CID 11587735) is [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] octanoate.
What is the SMILES notation for [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] octanoate?
The canonical SMILES for [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] octanoate is CCCCCCCC(=O)OC1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] octanoate?
The InChIKey is NKURCTMTURLHRY-WZAMJDMESA-N. The full InChI is InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-13(19)22-12-10-17-9-8-11(18)14(17)16(21)15(12)20/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,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] octanoate?
[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-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,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] octanoate is sourced from PubChem (CID 11587735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).