(4,6-dihydroxyoxan-2-yl) acetate

C7H12O5 — CID 91201048

IUPAC(4,6-dihydroxyoxan-2-yl) acetate
SMILESCC(=O)OC1CC(O)CC(O)O1
InChIInChI=1S/C7H12O5/c1-4(8)11-7-3-5(9)2-6(10)12-7/h5-7,9-10H,2-3H2,1H3
InChIKeyXKUREFCAUNYSGM-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.63
Rot. Bonds1

About (4,6-dihydroxyoxan-2-yl) acetate

(4,6-dihydroxyoxan-2-yl) acetate (PubChem CID 91201048) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (4,6-dihydroxyoxan-2-yl) acetate.

Molecular Properties

Compound Name(4,6-dihydroxyoxan-2-yl) acetate
PubChem CID91201048
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(4,6-dihydroxyoxan-2-yl) acetate
SMILESCC(=O)OC1CC(O)CC(O)O1
InChIInChI=1S/C7H12O5/c1-4(8)11-7-3-5(9)2-6(10)12-7/h5-7,9-10H,2-3H2,1H3
InChIKeyXKUREFCAUNYSGM-UHFFFAOYSA-N
XLogP-0.63
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,6-dihydroxyoxan-2-yl) acetate?
The IUPAC name of (4,6-dihydroxyoxan-2-yl) acetate (CID 91201048) is (4,6-dihydroxyoxan-2-yl) acetate.
What is the SMILES notation for (4,6-dihydroxyoxan-2-yl) acetate?
The canonical SMILES for (4,6-dihydroxyoxan-2-yl) acetate is CC(=O)OC1CC(O)CC(O)O1.
What is the InChIKey of (4,6-dihydroxyoxan-2-yl) acetate?
The InChIKey is XKUREFCAUNYSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-4(8)11-7-3-5(9)2-6(10)12-7/h5-7,9-10H,2-3H2,1H3.
What are the key properties of (4,6-dihydroxyoxan-2-yl) acetate?
(4,6-dihydroxyoxan-2-yl) acetate has a molecular weight of 176.17 g/mol, XLogP of -0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dihydroxyoxan-2-yl) acetate is sourced from PubChem (CID 91201048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).