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

C25H34NO15P — CID 166172058

IUPAC[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate
SMILESCCOP(=O)(CC[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)OCC
InChIInChI=1S/C25H34NO15P/c1-7-34-42(33,35-8-2)12-11-20-22(37-15(4)28)23(38-16(5)29)24(39-17(6)30)25(41-20)40-19-10-9-18(26(31)32)13-21(19)36-14(3)27/h9-10,13,20,22-25H,7-8,11-12H2,1-6H3/t20-,22-,23+,24+,25+/m1/s1
InChIKeyYNAYLSPLFOYKMY-PLFWLVBQSA-N
MW619.51 g/mol
LogP3.08
Rot. Bonds14

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

[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate (PubChem CID 166172058) has the molecular formula C25H34NO15P and a molecular weight of 619.51 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate
PubChem CID166172058
Molecular FormulaC25H34NO15P
Molecular Weight619.51 g/mol
Exact Mass619.17
IUPAC Name[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate
SMILESCCOP(=O)(CC[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)OCC
InChIInChI=1S/C25H34NO15P/c1-7-34-42(33,35-8-2)12-11-20-22(37-15(4)28)23(38-16(5)29)24(39-17(6)30)25(41-20)40-19-10-9-18(26(31)32)13-21(19)36-14(3)27/h9-10,13,20,22-25H,7-8,11-12H2,1-6H3/t20-,22-,23+,24+,25+/m1/s1
InChIKeyYNAYLSPLFOYKMY-PLFWLVBQSA-N
XLogP3.08
TPSA202.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.51
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(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)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate
CID 166172071
[3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate
CID 130452325
(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid
CID 90763826
[5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate
CID 72656880
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxan-3-yl] acetate
CID 101026214
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-nitrophenoxy)oxane-2-carboxylate
CID 11102791
[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate
CID 166172137
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-nitrobenzoyl)phenoxy]oxan-2-yl]methyl acetate
CID 10099597

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate (CID 166172058) is [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate is CCOP(=O)(CC[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2OC(C)=O)[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-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate?
The InChIKey is YNAYLSPLFOYKMY-PLFWLVBQSA-N. The full InChI is InChI=1S/C25H34NO15P/c1-7-34-42(33,35-8-2)12-11-20-22(37-15(4)28)23(38-16(5)29)24(39-17(6)30)25(41-20)40-19-10-9-18(26(31)32)13-21(19)36-14(3)27/h9-10,13,20,22-25H,7-8,11-12H2,1-6H3/t20-,22-,23+,24+,25+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate?
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate has a molecular weight of 619.51 g/mol, XLogP of 3.08, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate is sourced from PubChem (CID 166172058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).