3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C17H29O8P — CID 160738868

IUPAC3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOP(=O)(OCC)OCCCCCC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C17H29O8P/c1-3-22-26(21,23-4-2)24-11-7-5-6-8-12(18)15-13-9-10-14(25-13)16(15)17(19)20/h13-16H,3-11H2,1-2H3,(H,19,20)
InChIKeyDKPMYEJYBLAFDC-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.19
Rot. Bonds13

About 3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 160738868) has the molecular formula C17H29O8P and a molecular weight of 392.39 g/mol. Its IUPAC name is 3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID160738868
Molecular FormulaC17H29O8P
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOP(=O)(OCC)OCCCCCC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C17H29O8P/c1-3-22-26(21,23-4-2)24-11-7-5-6-8-12(18)15-13-9-10-14(25-13)16(15)17(19)20/h13-16H,3-11H2,1-2H3,(H,19,20)
InChIKeyDKPMYEJYBLAFDC-UHFFFAOYSA-N
XLogP3.19
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-diethoxyphosphoryloxypentyl diethyl phosphate
CID 23412798
octadecanoic acid;trioctyl phosphate
CID 87588558
(1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98061043
potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144845988
azane;didodecyl ethyl phosphate
CID 170436215
CID 177007311
CID 177007311
(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351997
ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101310531
butyl 4-diethoxyphosphoryloxybutanoate
CID 169311799
didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593925
dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593923

Frequently Asked Questions

What is the IUPAC name of 3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 160738868) is 3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCOP(=O)(OCC)OCCCCCC(=O)C1C2CCC(O2)C1C(=O)O.
What is the InChIKey of 3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DKPMYEJYBLAFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29O8P/c1-3-22-26(21,23-4-2)24-11-7-5-6-8-12(18)15-13-9-10-14(25-13)16(15)17(19)20/h13-16H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 392.39 g/mol, XLogP of 3.19, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 160738868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).