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

C8H14O6 — CID 102068250

IUPAC[(2S,3S,4S,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O
InChIInChI=1S/C8H14O6/c1-3-5(10)6(11)7(8(12)13-3)14-4(2)9/h3,5-8,10-12H,1-2H3/t3-,5+,6+,7+,8+/m1/s1
InChIKeyJAMRSAWASNAFCK-FDQSEENZSA-N
MW206.19 g/mol
LogP-1.62
Rot. Bonds1

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

[(2S,3S,4S,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl] acetate (PubChem CID 102068250) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl] acetate
PubChem CID102068250
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name[(2S,3S,4S,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O
InChIInChI=1S/C8H14O6/c1-3-5(10)6(11)7(8(12)13-3)14-4(2)9/h3,5-8,10-12H,1-2H3/t3-,5+,6+,7+,8+/m1/s1
InChIKeyJAMRSAWASNAFCK-FDQSEENZSA-N
XLogP-1.62
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl] acetate (CID 102068250) is [(2S,3S,4S,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl] acetate?
The InChIKey is JAMRSAWASNAFCK-FDQSEENZSA-N. The full InChI is InChI=1S/C8H14O6/c1-3-5(10)6(11)7(8(12)13-3)14-4(2)9/h3,5-8,10-12H,1-2H3/t3-,5+,6+,7+,8+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl] acetate?
[(2S,3S,4S,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl] acetate has a molecular weight of 206.19 g/mol, XLogP of -1.62, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 102068250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).