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

C10H16O8 — CID 91125579

IUPAC[(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C)O[C@@H](O)C(O)(O)[C@H]1OC(C)=O
InChIInChI=1S/C10H16O8/c1-4-7(17-5(2)11)8(18-6(3)12)10(14,15)9(13)16-4/h4,7-9,13-15H,1-3H3/t4-,7+,8+,9-/m1/s1
InChIKeyLAFYTZPDEJPPOY-CYAXSCHPSA-N
MW264.23 g/mol
LogP-1.73
Rot. Bonds2

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

[(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate (PubChem CID 91125579) has the molecular formula C10H16O8 and a molecular weight of 264.23 g/mol. Its IUPAC name is [(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate
PubChem CID91125579
Molecular FormulaC10H16O8
Molecular Weight264.23 g/mol
Exact Mass264.08
IUPAC Name[(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C)O[C@@H](O)C(O)(O)[C@H]1OC(C)=O
InChIInChI=1S/C10H16O8/c1-4-7(17-5(2)11)8(18-6(3)12)10(14,15)9(13)16-4/h4,7-9,13-15H,1-3H3/t4-,7+,8+,9-/m1/s1
InChIKeyLAFYTZPDEJPPOY-CYAXSCHPSA-N
XLogP-1.73
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R)-4-acetyloxy-5,5-difluoro-6-hydroxy-2-methyloxan-3-yl] acetate
CID 11482550
[(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,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(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
[(2S,4S,5R)-5-hydroxy-2,4,6-trimethyloxan-3-yl] acetate
CID 167580238
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromo-6-hydroxy-2-methyloxan-3-yl] acetate
CID 69341993
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate (CID 91125579) is [(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](C)O[C@@H](O)C(O)(O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is LAFYTZPDEJPPOY-CYAXSCHPSA-N. The full InChI is InChI=1S/C10H16O8/c1-4-7(17-5(2)11)8(18-6(3)12)10(14,15)9(13)16-4/h4,7-9,13-15H,1-3H3/t4-,7+,8+,9-/m1/s1.
What are the key properties of [(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate?
[(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 264.23 g/mol, XLogP of -1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 91125579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).