[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate

C13H20O9 — CID 10914184

IUPAC[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O9/c1-6(15)19-10-9(5-14)22-13(18-4)12(21-8(3)17)11(10)20-7(2)16/h9-14H,5H2,1-4H3/t9-,10-,11+,12+,13+/m1/s1
InChIKeyOBVFJYUDIWPVKD-BNDIWNMDSA-N
MW320.29 g/mol
LogP-0.85
Rot. Bonds5

About [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate

[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate (PubChem CID 10914184) has the molecular formula C13H20O9 and a molecular weight of 320.29 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
PubChem CID10914184
Molecular FormulaC13H20O9
Molecular Weight320.29 g/mol
Exact Mass320.11
IUPAC Name[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O9/c1-6(15)19-10-9(5-14)22-13(18-4)12(21-8(3)17)11(10)20-7(2)16/h9-14H,5H2,1-4H3/t9-,10-,11+,12+,13+/m1/s1
InChIKeyOBVFJYUDIWPVKD-BNDIWNMDSA-N
XLogP-0.85
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] acetate
CID 11140408
[(2R,3R,4S,5S,6S)-5-acetyloxy-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-yl] acetate
CID 10912771
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
CID 90911922
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 54088551
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] acetate
CID 54161603
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate (CID 10914184) is [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate is CO[C@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate?
The InChIKey is OBVFJYUDIWPVKD-BNDIWNMDSA-N. The full InChI is InChI=1S/C13H20O9/c1-6(15)19-10-9(5-14)22-13(18-4)12(21-8(3)17)11(10)20-7(2)16/h9-14H,5H2,1-4H3/t9-,10-,11+,12+,13+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate?
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate has a molecular weight of 320.29 g/mol, XLogP of -0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 10914184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).