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

C23H34NO12P — CID 166172135

IUPAC[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-amino-3-hydroxyphenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate
SMILESCCOP(=O)(CC[C@H]1O[C@H](Oc2ccc(N)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)OCC
InChIInChI=1S/C23H34NO12P/c1-6-30-37(29,31-7-2)11-10-19-20(32-13(3)25)21(33-14(4)26)22(34-15(5)27)23(36-19)35-16-8-9-17(24)18(28)12-16/h8-9,12,19-23,28H,6-7,10-11,24H2,1-5H3/t19-,20-,21+,22+,23+/m1/s1
InChIKeyORWDGYFEIKUJDS-VROINQGHSA-N
MW547.49 g/mol
LogP2.53
Rot. Bonds12

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

[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-amino-3-hydroxyphenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate (PubChem CID 166172135) has the molecular formula C23H34NO12P and a molecular weight of 547.49 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-amino-3-hydroxyphenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-amino-3-hydroxyphenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate
PubChem CID166172135
Molecular FormulaC23H34NO12P
Molecular Weight547.49 g/mol
Exact Mass547.18
IUPAC Name[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-amino-3-hydroxyphenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate
SMILESCCOP(=O)(CC[C@H]1O[C@H](Oc2ccc(N)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)OCC
InChIInChI=1S/C23H34NO12P/c1-6-30-37(29,31-7-2)11-10-19-20(32-13(3)25)21(33-14(4)26)22(34-15(5)27)23(36-19)35-16-8-9-17(24)18(28)12-16/h8-9,12,19-23,28H,6-7,10-11,24H2,1-5H3/t19-,20-,21+,22+,23+/m1/s1
InChIKeyORWDGYFEIKUJDS-VROINQGHSA-N
XLogP2.53
TPSA179.14 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate
CID 166172071
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate
CID 166172058
[5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate
CID 72656880
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate
CID 168749736
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate
CID 166172137
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
CID 42044613
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate
CID 124711765
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate
CID 95370742
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate
CID 124711662
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate
CID 98393012
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-amino-3-hydroxyphenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-amino-3-hydroxyphenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate (CID 166172135) is [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-amino-3-hydroxyphenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-amino-3-hydroxyphenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-amino-3-hydroxyphenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate is CCOP(=O)(CC[C@H]1O[C@H](Oc2ccc(N)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)OCC.
What is the InChIKey of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-amino-3-hydroxyphenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate?
The InChIKey is ORWDGYFEIKUJDS-VROINQGHSA-N. The full InChI is InChI=1S/C23H34NO12P/c1-6-30-37(29,31-7-2)11-10-19-20(32-13(3)25)21(33-14(4)26)22(34-15(5)27)23(36-19)35-16-8-9-17(24)18(28)12-16/h8-9,12,19-23,28H,6-7,10-11,24H2,1-5H3/t19-,20-,21+,22+,23+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-amino-3-hydroxyphenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate?
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-amino-3-hydroxyphenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate has a molecular weight of 547.49 g/mol, XLogP of 2.53, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-amino-3-hydroxyphenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate is sourced from PubChem (CID 166172135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).