[(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate

C11H16O9 — CID 134938300

IUPAC[(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(=O)O)C(O)O[C@H]1C
InChIInChI=1S/C11H16O9/c1-4-7(18-5(2)12)8(19-6(3)13)9(10(14)17-4)20-11(15)16/h4,7-10,14H,1-3H3,(H,15,16)/t4-,7-,8+,9+,10?/m0/s1
InChIKeyWFKUROXYXUCRMU-DUOHCREOSA-N
MW292.24 g/mol
LogP-0.35
Rot. Bonds3

About [(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate

[(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 134938300) has the molecular formula C11H16O9 and a molecular weight of 292.24 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID134938300
Molecular FormulaC11H16O9
Molecular Weight292.24 g/mol
Exact Mass292.08
IUPAC Name[(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(=O)O)C(O)O[C@H]1C
InChIInChI=1S/C11H16O9/c1-4-7(18-5(2)12)8(19-6(3)13)9(10(14)17-4)20-11(15)16/h4,7-10,14H,1-3H3,(H,15,16)/t4-,7-,8+,9+,10?/m0/s1
InChIKeyWFKUROXYXUCRMU-DUOHCREOSA-N
XLogP-0.35
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(3S,4S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71121686
[(2S,3S,4S,5R)-4-acetyloxy-5,6-dihydroxy-2-methyloxan-3-yl] acetate
CID 141213702
[(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate
CID 91857368
2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid
CID 15343953
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate (CID 134938300) is [(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(=O)O)C(O)O[C@H]1C.
What is the InChIKey of [(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is WFKUROXYXUCRMU-DUOHCREOSA-N. The full InChI is InChI=1S/C11H16O9/c1-4-7(18-5(2)12)8(19-6(3)13)9(10(14)17-4)20-11(15)16/h4,7-10,14H,1-3H3,(H,15,16)/t4-,7-,8+,9+,10?/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate?
[(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 292.24 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 134938300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).