[acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate

C16H25O12P — CID 126732431

IUPAC[acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate
SMILESCC(=O)OCOP(=O)(C[C@H]1OC[C@@H](OC(C)=O)C[C@@H]1OC(C)=O)OCOC(C)=O
InChIInChI=1S/C16H25O12P/c1-10(17)23-8-25-29(21,26-9-24-11(2)18)7-16-15(28-13(4)20)5-14(6-22-16)27-12(3)19/h14-16H,5-9H2,1-4H3/t14-,15-,16+/m0/s1
InChIKeyJYDKKCZOISMIGJ-HRCADAONSA-N
MW440.34 g/mol
LogP0.91
Rot. Bonds10

About [acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate

[acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate (PubChem CID 126732431) has the molecular formula C16H25O12P and a molecular weight of 440.34 g/mol. Its IUPAC name is [acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate.

Molecular Properties

Compound Name[acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate
PubChem CID126732431
Molecular FormulaC16H25O12P
Molecular Weight440.34 g/mol
Exact Mass440.11
IUPAC Name[acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate
SMILESCC(=O)OCOP(=O)(C[C@H]1OC[C@@H](OC(C)=O)C[C@@H]1OC(C)=O)OCOC(C)=O
InChIInChI=1S/C16H25O12P/c1-10(17)23-8-25-29(21,26-9-24-11(2)18)7-16-15(28-13(4)20)5-14(6-22-16)27-12(3)19/h14-16H,5-9H2,1-4H3/t14-,15-,16+/m0/s1
InChIKeyJYDKKCZOISMIGJ-HRCADAONSA-N
XLogP0.91
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate
CID 153365049
acetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate
CID 170946949
[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[(2S,3R,4R,5R)-5-acetyloxy-3,4-dimethoxyoxan-2-yl]methyl acetate
CID 91747030
[[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 118603430
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-methoxyoxan-2-yl]methyl acetate
CID 6428063
(4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate
CID 526606
[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate
CID 6428058
[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate
CID 173417259
[5-(hydroxymethyl)-4-methyloxolan-3-yl] acetate
CID 23562379

Frequently Asked Questions

What is the IUPAC name of [acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate?
The IUPAC name of [acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate (CID 126732431) is [acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate.
What is the SMILES notation for [acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate?
The canonical SMILES for [acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate is CC(=O)OCOP(=O)(C[C@H]1OC[C@@H](OC(C)=O)C[C@@H]1OC(C)=O)OCOC(C)=O.
What is the InChIKey of [acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate?
The InChIKey is JYDKKCZOISMIGJ-HRCADAONSA-N. The full InChI is InChI=1S/C16H25O12P/c1-10(17)23-8-25-29(21,26-9-24-11(2)18)7-16-15(28-13(4)20)5-14(6-22-16)27-12(3)19/h14-16H,5-9H2,1-4H3/t14-,15-,16+/m0/s1.
What are the key properties of [acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate?
[acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate has a molecular weight of 440.34 g/mol, XLogP of 0.91, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate is sourced from PubChem (CID 126732431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).