[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate

C19H31O11P — CID 166172137

IUPAC[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate
SMILESCCOP(=O)(CC[C@H]1O[C@H](CC=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)OCC
InChIInChI=1S/C19H31O11P/c1-6-25-31(24,26-7-2)11-9-16-18(28-13(4)22)19(29-14(5)23)17(27-12(3)21)15(30-16)8-10-20/h10,15-19H,6-9,11H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1
InChIKeyPIWSPKARDSZIPQ-FVVUREQNSA-N
MW466.42 g/mol
LogP1.79
Rot. Bonds12

About [(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate

[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate (PubChem CID 166172137) has the molecular formula C19H31O11P and a molecular weight of 466.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate
PubChem CID166172137
Molecular FormulaC19H31O11P
Molecular Weight466.42 g/mol
Exact Mass466.16
IUPAC Name[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate
SMILESCCOP(=O)(CC[C@H]1O[C@H](CC=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)OCC
InChIInChI=1S/C19H31O11P/c1-6-25-31(24,26-7-2)11-9-16-18(28-13(4)22)19(29-14(5)23)17(27-12(3)21)15(30-16)8-10-20/h10,15-19H,6-9,11H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1
InChIKeyPIWSPKARDSZIPQ-FVVUREQNSA-N
XLogP1.79
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-oxoethyl)oxan-2-yl]methyl acetate
CID 102331704
[5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate
CID 72656880
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-amino-3-hydroxyphenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate
CID 166172135
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate
CID 166172071
[(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate
CID 142587032
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate
CID 166172058
[(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate
CID 166479158
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate
CID 10498714
2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]acetic acid
CID 134482395
(2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol
CID 166172125
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2S,3R,4S,5S)-5-acetyloxy-2-ethyl-4-methoxy-6-prop-2-enyloxan-3-yl] acetate
CID 101101985

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate (CID 166172137) is [(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate is CCOP(=O)(CC[C@H]1O[C@H](CC=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)OCC.
What is the InChIKey of [(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate?
The InChIKey is PIWSPKARDSZIPQ-FVVUREQNSA-N. The full InChI is InChI=1S/C19H31O11P/c1-6-25-31(24,26-7-2)11-9-16-18(28-13(4)22)19(29-14(5)23)17(27-12(3)21)15(30-16)8-10-20/h10,15-19H,6-9,11H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate?
[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate has a molecular weight of 466.42 g/mol, XLogP of 1.79, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate is sourced from PubChem (CID 166172137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).