ethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate

C13H27O6P — CID 23238044

IUPACethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate
SMILESCCCC[C@H]([C@@H](O)C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C13H27O6P/c1-5-9-10-11(12(14)13(15)17-6-2)20(16,18-7-3)19-8-4/h11-12,14H,5-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyIIBBGBILYJQOSW-VXGBXAGGSA-N
MW310.33 g/mol
LogP2.74
Rot. Bonds11

About ethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate

ethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate (PubChem CID 23238044) has the molecular formula C13H27O6P and a molecular weight of 310.33 g/mol. Its IUPAC name is ethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate
PubChem CID23238044
Molecular FormulaC13H27O6P
Molecular Weight310.33 g/mol
Exact Mass310.15
IUPAC Nameethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate
SMILESCCCC[C@H]([C@@H](O)C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C13H27O6P/c1-5-9-10-11(12(14)13(15)17-6-2)20(16,18-7-3)19-8-4/h11-12,14H,5-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyIIBBGBILYJQOSW-VXGBXAGGSA-N
XLogP2.74
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-diethoxyphosphoryl-2-hydroxybutanoate
CID 23420452
ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385
ethyl (2S)-2-diethoxyphosphorylhexadecanoate
CID 98633198
2-diethoxyphosphoryl-1-phenylhexan-1-ol
CID 42646641
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
1-diethoxyphosphoryl-1-fluoropentane
CID 10775597
ethane;ethyl 2-acetylhexanoate
CID 90770730
ethyl 3-dibutoxyphosphorylbutanoate
CID 172832682
ethyl 2-diethoxyphosphoryl-5-fluoropentanoate
CID 86678426
ethyl 2-hydroxyheptanoate
CID 12743783
ethyl 3-ethyl-2-methylheptanoate
CID 144913747
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate?
The IUPAC name of ethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate (CID 23238044) is ethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate.
What is the SMILES notation for ethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate?
The canonical SMILES for ethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate is CCCC[C@H]([C@@H](O)C(=O)OCC)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate?
The InChIKey is IIBBGBILYJQOSW-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H27O6P/c1-5-9-10-11(12(14)13(15)17-6-2)20(16,18-7-3)19-8-4/h11-12,14H,5-10H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of ethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate?
ethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate has a molecular weight of 310.33 g/mol, XLogP of 2.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate is sourced from PubChem (CID 23238044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).