[(2R,3S,6R)-4,6-dihydroxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

C8H12O5 — CID 138753618

IUPAC[(2R,3S,6R)-4,6-dihydroxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(O)=C[C@H](O)O[C@@H]1C
InChIInChI=1S/C8H12O5/c1-4-8(13-5(2)9)6(10)3-7(11)12-4/h3-4,7-8,10-11H,1-2H3/t4-,7-,8+/m1/s1
InChIKeyRUKIXLZWGIGPPI-VXFFBNABSA-N
MW188.18 g/mol
LogP0.10
Rot. Bonds1

About [(2R,3S,6R)-4,6-dihydroxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

[(2R,3S,6R)-4,6-dihydroxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 138753618) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is [(2R,3S,6R)-4,6-dihydroxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-4,6-dihydroxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID138753618
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name[(2R,3S,6R)-4,6-dihydroxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(O)=C[C@H](O)O[C@@H]1C
InChIInChI=1S/C8H12O5/c1-4-8(13-5(2)9)6(10)3-7(11)12-4/h3-4,7-8,10-11H,1-2H3/t4-,7-,8+/m1/s1
InChIKeyRUKIXLZWGIGPPI-VXFFBNABSA-N
XLogP0.10
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-4,6-dihydroxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2R,3S,6R)-4,6-dihydroxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (CID 138753618) is [(2R,3S,6R)-4,6-dihydroxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2R,3S,6R)-4,6-dihydroxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2R,3S,6R)-4,6-dihydroxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@@H]1C(O)=C[C@H](O)O[C@@H]1C.
What is the InChIKey of [(2R,3S,6R)-4,6-dihydroxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is RUKIXLZWGIGPPI-VXFFBNABSA-N. The full InChI is InChI=1S/C8H12O5/c1-4-8(13-5(2)9)6(10)3-7(11)12-4/h3-4,7-8,10-11H,1-2H3/t4-,7-,8+/m1/s1.
What are the key properties of [(2R,3S,6R)-4,6-dihydroxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
[(2R,3S,6R)-4,6-dihydroxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 188.18 g/mol, XLogP of 0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-4,6-dihydroxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 138753618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).