[(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate

C23H31NO10 — CID 89211544

IUPAC[(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate
SMILESCC[C@H]1O[C@@H](OCCOC(=O)Oc2ccc(NC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C23H31NO10/c1-6-19-13(2)20(31-15(4)26)21(32-16(5)27)22(34-19)29-11-12-30-23(28)33-18-9-7-17(8-10-18)24-14(3)25/h7-10,13,19-22H,6,11-12H2,1-5H3,(H,24,25)/t13-,19-,20+,21-,22-/m1/s1
InChIKeyXZKACRCIBRPVKU-GAEBTNRBSA-N
MW481.50 g/mol
LogP2.81
Rot. Bonds9

About [(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate

[(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate (PubChem CID 89211544) has the molecular formula C23H31NO10 and a molecular weight of 481.50 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate
PubChem CID89211544
Molecular FormulaC23H31NO10
Molecular Weight481.50 g/mol
Exact Mass481.19
IUPAC Name[(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate
SMILESCC[C@H]1O[C@@H](OCCOC(=O)Oc2ccc(NC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C23H31NO10/c1-6-19-13(2)20(31-15(4)26)21(32-16(5)27)22(34-19)29-11-12-30-23(28)33-18-9-7-17(8-10-18)24-14(3)25/h7-10,13,19-22H,6,11-12H2,1-5H3,(H,24,25)/t13-,19-,20+,21-,22-/m1/s1
InChIKeyXZKACRCIBRPVKU-GAEBTNRBSA-N
XLogP2.81
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[2-[2,6-di(propan-2-yl)phenoxy]carbonyloxyethoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate
CID 89211551
[(3R,4S,5R,6R)-3-acetyloxy-2-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropoxy]-2-ethyloxan-3-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate
CID 89087799
[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate
CID 90441559
[4,5-diacetyloxy-6-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]-2-ethyloxan-3-yl] acetate
CID 118326963
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate
CID 59745208
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
CID 70905933
[(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate
CID 67967704
[2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate
CID 126575042
[(3S,4S,6S)-5-acetyloxy-6-[(2S,4S,5S)-3-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-[(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-phenylmethoxyoxan-3-yl]oxy-3-methyloxan-4-yl]oxy-6-(acetyloxymethyl)-5-methyloxan-4-yl]oxy-4-[(2S,4S,5R)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-methyloxan-2-yl]methyl acetate
CID 58283939
[(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate
CID 163717556

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate (CID 89211544) is [(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate is CC[C@H]1O[C@@H](OCCOC(=O)Oc2ccc(NC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate?
The InChIKey is XZKACRCIBRPVKU-GAEBTNRBSA-N. The full InChI is InChI=1S/C23H31NO10/c1-6-19-13(2)20(31-15(4)26)21(32-16(5)27)22(34-19)29-11-12-30-23(28)33-18-9-7-17(8-10-18)24-14(3)25/h7-10,13,19-22H,6,11-12H2,1-5H3,(H,24,25)/t13-,19-,20+,21-,22-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate?
[(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate has a molecular weight of 481.50 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate is sourced from PubChem (CID 89211544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).