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

C17H22O9 — CID 56833992

IUPAC[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
SMILESCOc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C17H22O9/c1-9(19)23-15-14(21)13(8-18)26-17(16(15)24-10(2)20)25-12-6-4-11(22-3)5-7-12/h4-7,13-18,21H,8H2,1-3H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyPPLAVTKLWOJHJD-NQNKBUKLSA-N
MW370.35 g/mol
LogP0.02
Rot. Bonds6

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

[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate (PubChem CID 56833992) has the molecular formula C17H22O9 and a molecular weight of 370.35 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
PubChem CID56833992
Molecular FormulaC17H22O9
Molecular Weight370.35 g/mol
Exact Mass370.13
IUPAC Name[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
SMILESCOc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C17H22O9/c1-9(19)23-15-14(21)13(8-18)26-17(16(15)24-10(2)20)25-12-6-4-11(22-3)5-7-12/h4-7,13-18,21H,8H2,1-3H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyPPLAVTKLWOJHJD-NQNKBUKLSA-N
XLogP0.02
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 172882945
[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate
CID 15409218
(2R,3R,4S,5R)-2-(hydroxymethyl)-4-methoxy-6-(4-methoxyphenoxy)oxane-3,5-diol
CID 146660886
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 10745449
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] acetate
CID 11140408
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
[(2R,3R,4S,5R)-3,5-diacetyloxy-4-methoxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 146660885
[(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate
CID 20688925
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate (CID 56833992) is [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate is COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate?
The InChIKey is PPLAVTKLWOJHJD-NQNKBUKLSA-N. The full InChI is InChI=1S/C17H22O9/c1-9(19)23-15-14(21)13(8-18)26-17(16(15)24-10(2)20)25-12-6-4-11(22-3)5-7-12/h4-7,13-18,21H,8H2,1-3H3/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate?
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate has a molecular weight of 370.35 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate is sourced from PubChem (CID 56833992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).