[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate

C19H32O14 — CID 91853860

IUPAC[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)O[C@@H]1C
InChIInChI=1S/C19H32O14/c1-5-15(31-7(3)20)13(26)16(17(27)29-5)33-19-12(25)10(23)14(6(2)30-19)32-18-11(24)9(22)8(21)4-28-18/h5-6,8-19,21-27H,4H2,1-3H3/t5-,6+,8-,9+,10+,11-,12-,13+,14+,15+,16-,17-,18+,19+/m1/s1
InChIKeyOEYXFKNQNNBVAE-RYEMPCQHSA-N
MW484.45 g/mol
LogP-4.31
Rot. Bonds5

About [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate (PubChem CID 91853860) has the molecular formula C19H32O14 and a molecular weight of 484.45 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate
PubChem CID91853860
Molecular FormulaC19H32O14
Molecular Weight484.45 g/mol
Exact Mass484.18
IUPAC Name[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)O[C@@H]1C
InChIInChI=1S/C19H32O14/c1-5-15(31-7(3)20)13(26)16(17(27)29-5)33-19-12(25)10(23)14(6(2)30-19)32-18-11(24)9(22)8(21)4-28-18/h5-6,8-19,21-27H,4H2,1-3H3/t5-,6+,8-,9+,10+,11-,12-,13+,14+,15+,16-,17-,18+,19+/m1/s1
InChIKeyOEYXFKNQNNBVAE-RYEMPCQHSA-N
XLogP-4.31
TPSA214.06 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500484.45
LogP ≤ 5-4.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-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

(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,4,5-triol
CID 91853985
[(2R,3S,4S,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91856165
[(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate
CID 91849316
(2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol
CID 162948335
[(2R,3S,4R,5R,6S)-3-acetyloxy-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 91859620
(4,5-dihydroxy-2-methyloxan-3-yl) acetate
CID 134971555
(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,4-triol
CID 124904131
[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
CID 149251667
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
CID 91861049
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-methoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 10257799
[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-4-hydroxy-2-methyloxan-3-yl] acetate
CID 155978767
[(3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 91858224

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate (CID 91853860) is [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)O[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is OEYXFKNQNNBVAE-RYEMPCQHSA-N. The full InChI is InChI=1S/C19H32O14/c1-5-15(31-7(3)20)13(26)16(17(27)29-5)33-19-12(25)10(23)14(6(2)30-19)32-18-11(24)9(22)8(21)4-28-18/h5-6,8-19,21-27H,4H2,1-3H3/t5-,6+,8-,9+,10+,11-,12-,13+,14+,15+,16-,17-,18+,19+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 484.45 g/mol, XLogP of -4.31, 5 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 91853860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).