[(2R,3S,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] acetate

C8H12O5 — CID 67800082

IUPAC[(2R,3S,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](O)O[C@@H]1CO
InChIInChI=1S/C8H12O5/c1-5(10)12-6-2-3-8(11)13-7(6)4-9/h2-3,6-9,11H,4H2,1H3/t6-,7+,8-/m0/s1
InChIKeyFHXBULHHUGKQGH-RNJXMRFFSA-N
MW188.18 g/mol
LogP-0.82
Rot. Bonds2

About [(2R,3S,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] acetate

[(2R,3S,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 67800082) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is [(2R,3S,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID67800082
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name[(2R,3S,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](O)O[C@@H]1CO
InChIInChI=1S/C8H12O5/c1-5(10)12-6-2-3-8(11)13-7(6)4-9/h2-3,6-9,11H,4H2,1H3/t6-,7+,8-/m0/s1
InChIKeyFHXBULHHUGKQGH-RNJXMRFFSA-N
XLogP-0.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2R,3S,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] acetate (CID 67800082) is [(2R,3S,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2R,3S,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2R,3S,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@H]1C=C[C@@H](O)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is FHXBULHHUGKQGH-RNJXMRFFSA-N. The full InChI is InChI=1S/C8H12O5/c1-5(10)12-6-2-3-8(11)13-7(6)4-9/h2-3,6-9,11H,4H2,1H3/t6-,7+,8-/m0/s1.
What are the key properties of [(2R,3S,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
[(2R,3S,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 188.18 g/mol, XLogP of -0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 67800082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).