methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate

C10H16O5 — CID 159305181

IUPACmethyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC(=O)[C@H](C)[C@@H](CO)O1
InChIInChI=1S/C10H16O5/c1-6-8(12)3-7(4-10(13)14-2)15-9(6)5-11/h6-7,9,11H,3-5H2,1-2H3/t6-,7-,9+/m0/s1
InChIKeyQTBRWFFFCMNIIL-ACLDMZEESA-N
MW216.23 g/mol
LogP-0.10
Rot. Bonds3

About methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate

methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate (PubChem CID 159305181) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate
PubChem CID159305181
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namemethyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC(=O)[C@H](C)[C@@H](CO)O1
InChIInChI=1S/C10H16O5/c1-6-8(12)3-7(4-10(13)14-2)15-9(6)5-11/h6-7,9,11H,3-5H2,1-2H3/t6-,7-,9+/m0/s1
InChIKeyQTBRWFFFCMNIIL-ACLDMZEESA-N
XLogP-0.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate
CID 54639335
methyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate
CID 147781571
methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate
CID 142548480
methyl 2-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 10931919
methyl 2-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 11105849
methyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate
CID 139265982
methyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate
CID 10870235
methyl 2-[(3aR,4R,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 10868575
methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 14059023
methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10936479
methyl 2-[(2S,5S,6R)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 54638758
methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate
CID 85404971

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate (CID 159305181) is methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate is COC(=O)C[C@@H]1CC(=O)[C@H](C)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate?
The InChIKey is QTBRWFFFCMNIIL-ACLDMZEESA-N. The full InChI is InChI=1S/C10H16O5/c1-6-8(12)3-7(4-10(13)14-2)15-9(6)5-11/h6-7,9,11H,3-5H2,1-2H3/t6-,7-,9+/m0/s1.
What are the key properties of methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate?
methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate has a molecular weight of 216.23 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate is sourced from PubChem (CID 159305181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).