[(8S,8aS)-8-methyl-5-oxo-1,2,3,6,7,8a-hexahydroindolizin-8-yl] diethyl phosphate

C13H24NO5P — CID 10859712

IUPAC[(8S,8aS)-8-methyl-5-oxo-1,2,3,6,7,8a-hexahydroindolizin-8-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)O[C@@]1(C)CCC(=O)N2CCC[C@H]21
InChIInChI=1S/C13H24NO5P/c1-4-17-20(16,18-5-2)19-13(3)9-8-12(15)14-10-6-7-11(13)14/h11H,4-10H2,1-3H3/t11-,13-/m0/s1
InChIKeyMENDCNZFRUEDAM-AAEUAGOBSA-N
MW305.31 g/mol
LogP2.73
Rot. Bonds6

About [(8S,8aS)-8-methyl-5-oxo-1,2,3,6,7,8a-hexahydroindolizin-8-yl] diethyl phosphate

[(8S,8aS)-8-methyl-5-oxo-1,2,3,6,7,8a-hexahydroindolizin-8-yl] diethyl phosphate (PubChem CID 10859712) has the molecular formula C13H24NO5P and a molecular weight of 305.31 g/mol. Its IUPAC name is [(8S,8aS)-8-methyl-5-oxo-1,2,3,6,7,8a-hexahydroindolizin-8-yl] diethyl phosphate.

Molecular Properties

Compound Name[(8S,8aS)-8-methyl-5-oxo-1,2,3,6,7,8a-hexahydroindolizin-8-yl] diethyl phosphate
PubChem CID10859712
Molecular FormulaC13H24NO5P
Molecular Weight305.31 g/mol
Exact Mass305.14
IUPAC Name[(8S,8aS)-8-methyl-5-oxo-1,2,3,6,7,8a-hexahydroindolizin-8-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)O[C@@]1(C)CCC(=O)N2CCC[C@H]21
InChIInChI=1S/C13H24NO5P/c1-4-17-20(16,18-5-2)19-13(3)9-8-12(15)14-10-6-7-11(13)14/h11H,4-10H2,1-3H3/t11-,13-/m0/s1
InChIKeyMENDCNZFRUEDAM-AAEUAGOBSA-N
XLogP2.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8S,8aS)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 10946672
(8S,8aS)-6-diethoxyphosphoryl-8-methyl-8-trimethylsilyloxy-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 11810944
(8R,8aS)-6-diethoxyphosphoryl-8-methyl-8-trimethylsilyloxy-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 11111626

Frequently Asked Questions

What is the IUPAC name of [(8S,8aS)-8-methyl-5-oxo-1,2,3,6,7,8a-hexahydroindolizin-8-yl] diethyl phosphate?
The IUPAC name of [(8S,8aS)-8-methyl-5-oxo-1,2,3,6,7,8a-hexahydroindolizin-8-yl] diethyl phosphate (CID 10859712) is [(8S,8aS)-8-methyl-5-oxo-1,2,3,6,7,8a-hexahydroindolizin-8-yl] diethyl phosphate.
What is the SMILES notation for [(8S,8aS)-8-methyl-5-oxo-1,2,3,6,7,8a-hexahydroindolizin-8-yl] diethyl phosphate?
The canonical SMILES for [(8S,8aS)-8-methyl-5-oxo-1,2,3,6,7,8a-hexahydroindolizin-8-yl] diethyl phosphate is CCOP(=O)(OCC)O[C@@]1(C)CCC(=O)N2CCC[C@H]21.
What is the InChIKey of [(8S,8aS)-8-methyl-5-oxo-1,2,3,6,7,8a-hexahydroindolizin-8-yl] diethyl phosphate?
The InChIKey is MENDCNZFRUEDAM-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H24NO5P/c1-4-17-20(16,18-5-2)19-13(3)9-8-12(15)14-10-6-7-11(13)14/h11H,4-10H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of [(8S,8aS)-8-methyl-5-oxo-1,2,3,6,7,8a-hexahydroindolizin-8-yl] diethyl phosphate?
[(8S,8aS)-8-methyl-5-oxo-1,2,3,6,7,8a-hexahydroindolizin-8-yl] diethyl phosphate has a molecular weight of 305.31 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,8aS)-8-methyl-5-oxo-1,2,3,6,7,8a-hexahydroindolizin-8-yl] diethyl phosphate is sourced from PubChem (CID 10859712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).