[(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate

C17H29O11P — CID 142587032

IUPAC[(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate
SMILESCCOP(=O)(CCOC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)OCC
InChIInChI=1S/C17H29O11P/c1-6-23-29(21,24-7-2)9-8-22-10-14-15(25-11(3)18)16(26-12(4)19)17(28-14)27-13(5)20/h14-17H,6-10H2,1-5H3/t14-,15-,16-,17?/m1/s1
InChIKeyAFMNZJKMLXRCFM-HJNZIYBASA-N
MW440.38 g/mol
LogP1.42
Rot. Bonds12

About [(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate

[(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate (PubChem CID 142587032) has the molecular formula C17H29O11P and a molecular weight of 440.38 g/mol. Its IUPAC name is [(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate
PubChem CID142587032
Molecular FormulaC17H29O11P
Molecular Weight440.38 g/mol
Exact Mass440.14
IUPAC Name[(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate
SMILESCCOP(=O)(CCOC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)OCC
InChIInChI=1S/C17H29O11P/c1-6-23-29(21,24-7-2)9-8-22-10-14-15(25-11(3)18)16(26-12(4)19)17(28-14)27-13(5)20/h14-17H,6-10H2,1-5H3/t14-,15-,16-,17?/m1/s1
InChIKeyAFMNZJKMLXRCFM-HJNZIYBASA-N
XLogP1.42
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.38
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate
CID 91751762
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 91751777
[(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 131709256
[5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate
CID 72656880
[4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 135014342

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate (CID 142587032) is [(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate is CCOP(=O)(CCOC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)OCC.
What is the InChIKey of [(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate?
The InChIKey is AFMNZJKMLXRCFM-HJNZIYBASA-N. The full InChI is InChI=1S/C17H29O11P/c1-6-23-29(21,24-7-2)9-8-22-10-14-15(25-11(3)18)16(26-12(4)19)17(28-14)27-13(5)20/h14-17H,6-10H2,1-5H3/t14-,15-,16-,17?/m1/s1.
What are the key properties of [(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate has a molecular weight of 440.38 g/mol, XLogP of 1.42, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 142587032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).