(8S,8aS)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one

C13H24NO5P — CID 10946672

IUPAC(8S,8aS)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
SMILESCCOP(=O)(OCC)C1C[C@](C)(O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C13H24NO5P/c1-4-18-20(17,19-5-2)10-9-13(3,16)11-7-6-8-14(11)12(10)15/h10-11,16H,4-9H2,1-3H3/t10?,11-,13-/m0/s1
InChIKeyXFTNTLOJQBAXGF-KUNJKIHDSA-N
MW305.31 g/mol
LogP1.77
Rot. Bonds5

About (8S,8aS)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one

(8S,8aS)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one (PubChem CID 10946672) has the molecular formula C13H24NO5P and a molecular weight of 305.31 g/mol. Its IUPAC name is (8S,8aS)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one.

Molecular Properties

Compound Name(8S,8aS)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
PubChem CID10946672
Molecular FormulaC13H24NO5P
Molecular Weight305.31 g/mol
Exact Mass305.14
IUPAC Name(8S,8aS)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
SMILESCCOP(=O)(OCC)C1C[C@](C)(O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C13H24NO5P/c1-4-18-20(17,19-5-2)10-9-13(3,16)11-7-6-8-14(11)12(10)15/h10-11,16H,4-9H2,1-3H3/t10?,11-,13-/m0/s1
InChIKeyXFTNTLOJQBAXGF-KUNJKIHDSA-N
XLogP1.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8R,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 10678719
(8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 10997449
(8S,8aS)-6-diethoxyphosphoryl-8-methyl-8-trimethylsilyloxy-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 11810944
[(8S,8aS)-8-methyl-5-oxo-1,2,3,6,7,8a-hexahydroindolizin-8-yl] diethyl phosphate
CID 10859712
(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)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The IUPAC name of (8S,8aS)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one (CID 10946672) is (8S,8aS)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one.
What is the SMILES notation for (8S,8aS)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The canonical SMILES for (8S,8aS)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one is CCOP(=O)(OCC)C1C[C@](C)(O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (8S,8aS)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The InChIKey is XFTNTLOJQBAXGF-KUNJKIHDSA-N. The full InChI is InChI=1S/C13H24NO5P/c1-4-18-20(17,19-5-2)10-9-13(3,16)11-7-6-8-14(11)12(10)15/h10-11,16H,4-9H2,1-3H3/t10?,11-,13-/m0/s1.
What are the key properties of (8S,8aS)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
(8S,8aS)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one has a molecular weight of 305.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 10946672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).