[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate

C19H25NO9 — CID 56630007

IUPAC[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H25NO9/c1-11(22)27-16-14(9-21)29-18(25-3)15(17(16)28-12(2)23)20-19(24)26-10-13-7-5-4-6-8-13/h4-8,14-18,21H,9-10H2,1-3H3,(H,20,24)/t14-,15-,16-,17-,18+/m1/s1
InChIKeyLDHDSLFNRUMTHF-ZKXLYKBJSA-N
MW411.41 g/mol
LogP0.51
Rot. Bonds7

About [(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate

[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate (PubChem CID 56630007) has the molecular formula C19H25NO9 and a molecular weight of 411.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate
PubChem CID56630007
Molecular FormulaC19H25NO9
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Name[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H25NO9/c1-11(22)27-16-14(9-21)29-18(25-3)15(17(16)28-12(2)23)20-19(24)26-10-13-7-5-4-6-8-13/h4-8,14-18,21H,9-10H2,1-3H3,(H,20,24)/t14-,15-,16-,17-,18+/m1/s1
InChIKeyLDHDSLFNRUMTHF-ZKXLYKBJSA-N
XLogP0.51
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] 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,6S)-3,4-diacetyloxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13474538
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
[(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 124801836
[(2R,3R,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 14238633
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 14860180
[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 11089954
[(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate
CID 11407582
benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate
CID 10953039
[(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102193652

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate (CID 56630007) is [(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate is CO[C@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate?
The InChIKey is LDHDSLFNRUMTHF-ZKXLYKBJSA-N. The full InChI is InChI=1S/C19H25NO9/c1-11(22)27-16-14(9-21)29-18(25-3)15(17(16)28-12(2)23)20-19(24)26-10-13-7-5-4-6-8-13/h4-8,14-18,21H,9-10H2,1-3H3,(H,20,24)/t14-,15-,16-,17-,18+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate?
[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate has a molecular weight of 411.41 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate is sourced from PubChem (CID 56630007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).