(4,5-dihydroxy-2-methyloxan-3-yl) acetate

C8H14O5 — CID 134971555

IUPAC(4,5-dihydroxy-2-methyloxan-3-yl) acetate
SMILESCC(=O)OC1C(C)OCC(O)C1O
InChIInChI=1S/C8H14O5/c1-4-8(13-5(2)9)7(11)6(10)3-12-4/h4,6-8,10-11H,3H2,1-2H3
InChIKeyJXIMEIZZOPDABL-UHFFFAOYSA-N
MW190.19 g/mol
LogP-0.94
Rot. Bonds1

About (4,5-dihydroxy-2-methyloxan-3-yl) acetate

(4,5-dihydroxy-2-methyloxan-3-yl) acetate (PubChem CID 134971555) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is (4,5-dihydroxy-2-methyloxan-3-yl) acetate.

Molecular Properties

Compound Name(4,5-dihydroxy-2-methyloxan-3-yl) acetate
PubChem CID134971555
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name(4,5-dihydroxy-2-methyloxan-3-yl) acetate
SMILESCC(=O)OC1C(C)OCC(O)C1O
InChIInChI=1S/C8H14O5/c1-4-8(13-5(2)9)7(11)6(10)3-12-4/h4,6-8,10-11H,3H2,1-2H3
InChIKeyJXIMEIZZOPDABL-UHFFFAOYSA-N
XLogP-0.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3S,4R)-4-hydroxy-2-methyloxolan-3-yl] acetate
CID 56963742
[(2R,3R,4S,5S)-4,5-dihydroxy-2-methoxyoxan-3-yl] acetate
CID 14412088
[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
CID 149251667
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
(4,5-dihydroxy-3-methoxyoxan-2-yl) acetate
CID 146954175
[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate
CID 91853860
(3S,4R,5R,6R)-6-methyl-5-propan-2-yloxyoxane-3,4-diol
CID 100998822
[(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate
CID 22874580
(2R,4R,5S)-2-methyloxane-3,4,5-triol
CID 89321348
(2S,5R)-2-methyloxane-3,4,5-triol
CID 67963515
(2S,3S,4R,5S)-2-methyloxane-3,4,5-triol
CID 59378770
(2S,3R,4R)-2-methyloxolane-3,4-diol
CID 101241466

Frequently Asked Questions

What is the IUPAC name of (4,5-dihydroxy-2-methyloxan-3-yl) acetate?
The IUPAC name of (4,5-dihydroxy-2-methyloxan-3-yl) acetate (CID 134971555) is (4,5-dihydroxy-2-methyloxan-3-yl) acetate.
What is the SMILES notation for (4,5-dihydroxy-2-methyloxan-3-yl) acetate?
The canonical SMILES for (4,5-dihydroxy-2-methyloxan-3-yl) acetate is CC(=O)OC1C(C)OCC(O)C1O.
What is the InChIKey of (4,5-dihydroxy-2-methyloxan-3-yl) acetate?
The InChIKey is JXIMEIZZOPDABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-4-8(13-5(2)9)7(11)6(10)3-12-4/h4,6-8,10-11H,3H2,1-2H3.
What are the key properties of (4,5-dihydroxy-2-methyloxan-3-yl) acetate?
(4,5-dihydroxy-2-methyloxan-3-yl) acetate has a molecular weight of 190.19 g/mol, XLogP of -0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dihydroxy-2-methyloxan-3-yl) acetate is sourced from PubChem (CID 134971555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).