[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate

C23H29NO9 — CID 51722381

IUPAC[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate
SMILESC=CCc1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O
InChIInChI=1S/C23H29NO9/c1-6-9-17-10-7-8-11-18(17)32-23-20(24-13(2)25)22(31-16(5)28)21(30-15(4)27)19(33-23)12-29-14(3)26/h6-8,10-11,19-23H,1,9,12H2,2-5H3,(H,24,25)/t19-,20-,21+,22-,23-/m0/s1
InChIKeyZSFOYFIEAUHINE-HPAIXVDQSA-N
MW463.48 g/mol
LogP1.45
Rot. Bonds9

About [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate

[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate (PubChem CID 51722381) has the molecular formula C23H29NO9 and a molecular weight of 463.48 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate
PubChem CID51722381
Molecular FormulaC23H29NO9
Molecular Weight463.48 g/mol
Exact Mass463.18
IUPAC Name[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate
SMILESC=CCc1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O
InChIInChI=1S/C23H29NO9/c1-6-9-17-10-7-8-11-18(17)32-23-20(24-13(2)25)22(31-16(5)28)21(30-15(4)27)19(33-23)12-29-14(3)26/h6-8,10-11,19-23H,1,9,12H2,2-5H3,(H,24,25)/t19-,20-,21+,22-,23-/m0/s1
InChIKeyZSFOYFIEAUHINE-HPAIXVDQSA-N
XLogP1.45
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 162946254
[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate
CID 4914417
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 11048398
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 124801004
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 124771594
2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 124724371
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124746228
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 129408752
ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 42545696
[(3R,4R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 89003172
[(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11903794
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 134936318

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate (CID 51722381) is [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate is C=CCc1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate?
The InChIKey is ZSFOYFIEAUHINE-HPAIXVDQSA-N. The full InChI is InChI=1S/C23H29NO9/c1-6-9-17-10-7-8-11-18(17)32-23-20(24-13(2)25)22(31-16(5)28)21(30-15(4)27)19(33-23)12-29-14(3)26/h6-8,10-11,19-23H,1,9,12H2,2-5H3,(H,24,25)/t19-,20-,21+,22-,23-/m0/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate?
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 463.48 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 51722381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).