[(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate

C20H30O15 — CID 66723715

IUPAC[(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C20H30O15/c1-7(23)29-16-12(6-22)33-19(14(28)17(16)30-8(2)24)35-15-11(5-21)34-20(32-10(4)26)18(13(15)27)31-9(3)25/h11-22,27-28H,5-6H2,1-4H3/t11-,12-,13+,14-,15-,16-,17-,18-,19+,20-/m1/s1
InChIKeyQQNJGUJYIYUTQU-WXSKYYRHSA-N
MW510.45 g/mol
LogP-3.11
Rot. Bonds8

About [(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate

[(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 66723715) has the molecular formula C20H30O15 and a molecular weight of 510.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID66723715
Molecular FormulaC20H30O15
Molecular Weight510.45 g/mol
Exact Mass510.16
IUPAC Name[(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C20H30O15/c1-7(23)29-16-12(6-22)33-19(14(28)17(16)30-8(2)24)35-15-11(5-21)34-20(32-10(4)26)18(13(15)27)31-9(3)25/h11-22,27-28H,5-6H2,1-4H3/t11-,12-,13+,14-,15-,16-,17-,18-,19+,20-/m1/s1
InChIKeyQQNJGUJYIYUTQU-WXSKYYRHSA-N
XLogP-3.11
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 5-3.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 91855926
[(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 71217101
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate
CID 118074537
[(2R,4R,5S)-2-[(3S,4S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 70660073
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 101144340
[(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate
CID 174063951
(3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 157444570
[(2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5S,6S)-4-acetyloxy-3-hydroxy-6-(hydroxymethyl)-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-6-(hydroxymethyl)-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-6-[[(E)-2-methylbut-2-enoyl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate
CID 71473521

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate (CID 66723715) is [(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O)[C@H](O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is QQNJGUJYIYUTQU-WXSKYYRHSA-N. The full InChI is InChI=1S/C20H30O15/c1-7(23)29-16-12(6-22)33-19(14(28)17(16)30-8(2)24)35-15-11(5-21)34-20(32-10(4)26)18(13(15)27)31-9(3)25/h11-22,27-28H,5-6H2,1-4H3/t11-,12-,13+,14-,15-,16-,17-,18-,19+,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate?
[(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 510.45 g/mol, XLogP of -3.11, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 66723715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).