(3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate

C8H14O7 — CID 536270

IUPAC(3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3
InChIKeyILLOJQCWUBEHBA-UHFFFAOYSA-N
MW222.19 g/mol
LogP-2.65
Rot. Bonds2

About (3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate (PubChem CID 536270) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is (3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate
PubChem CID536270
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name(3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3
InChIKeyILLOJQCWUBEHBA-UHFFFAOYSA-N
XLogP-2.65
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-2.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate?
The IUPAC name of (3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate (CID 536270) is (3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate?
The canonical SMILES for (3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate is CC(=O)OCC1OC(O)C(O)C(O)C1O.
What is the InChIKey of (3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate?
The InChIKey is ILLOJQCWUBEHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3.
What are the key properties of (3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate?
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate has a molecular weight of 222.19 g/mol, XLogP of -2.65, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate is sourced from PubChem (CID 536270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).