[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-amino-3-oxo-1-phenylpropoxy)oxan-2-yl]methyl acetate

C23H29NO11 — CID 163199401

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-amino-3-oxo-1-phenylpropoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(CC(N)=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H29NO11/c1-12(25)30-11-18-20(31-13(2)26)21(32-14(3)27)22(33-15(4)28)23(35-18)34-17(10-19(24)29)16-8-6-5-7-9-16/h5-9,17-18,20-23H,10-11H2,1-4H3,(H2,24,29)/t17?,18-,20-,21+,22-,23-/m1/s1
InChIKeyTZITZLPGXMXDDD-CHIZFSKKSA-N
MW495.48 g/mol
LogP0.70
Rot. Bonds10

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-amino-3-oxo-1-phenylpropoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-amino-3-oxo-1-phenylpropoxy)oxan-2-yl]methyl acetate (PubChem CID 163199401) has the molecular formula C23H29NO11 and a molecular weight of 495.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-amino-3-oxo-1-phenylpropoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-amino-3-oxo-1-phenylpropoxy)oxan-2-yl]methyl acetate
PubChem CID163199401
Molecular FormulaC23H29NO11
Molecular Weight495.48 g/mol
Exact Mass495.17
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-amino-3-oxo-1-phenylpropoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(CC(N)=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H29NO11/c1-12(25)30-11-18-20(31-13(2)26)21(32-14(3)27)22(33-15(4)28)23(35-18)34-17(10-19(24)29)16-8-6-5-7-9-16/h5-9,17-18,20-23H,10-11H2,1-4H3,(H2,24,29)/t17?,18-,20-,21+,22-,23-/m1/s1
InChIKeyTZITZLPGXMXDDD-CHIZFSKKSA-N
XLogP0.70
TPSA166.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(S)-cyano(phenyl)methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 124837202
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate
CID 15613269
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate
CID 10719502
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-amino-3-oxo-1-phenylpropoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-amino-3-oxo-1-phenylpropoxy)oxan-2-yl]methyl acetate (CID 163199401) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-amino-3-oxo-1-phenylpropoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-amino-3-oxo-1-phenylpropoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-amino-3-oxo-1-phenylpropoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(CC(N)=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-amino-3-oxo-1-phenylpropoxy)oxan-2-yl]methyl acetate?
The InChIKey is TZITZLPGXMXDDD-CHIZFSKKSA-N. The full InChI is InChI=1S/C23H29NO11/c1-12(25)30-11-18-20(31-13(2)26)21(32-14(3)27)22(33-15(4)28)23(35-18)34-17(10-19(24)29)16-8-6-5-7-9-16/h5-9,17-18,20-23H,10-11H2,1-4H3,(H2,24,29)/t17?,18-,20-,21+,22-,23-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-amino-3-oxo-1-phenylpropoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-amino-3-oxo-1-phenylpropoxy)oxan-2-yl]methyl acetate has a molecular weight of 495.48 g/mol, XLogP of 0.70, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-amino-3-oxo-1-phenylpropoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 163199401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).