methyl 2-[(2S,3R,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]acetate

C9H16O4 — CID 102528492

IUPACmethyl 2-[(2S,3R,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@@H](CO)C[C@H]1C
InChIInChI=1S/C9H16O4/c1-6-3-7(5-10)13-8(6)4-9(11)12-2/h6-8,10H,3-5H2,1-2H3/t6-,7-,8+/m1/s1
InChIKeyJDMCJIMBBNSHIL-PRJMDXOYSA-N
MW188.22 g/mol
LogP0.34
Rot. Bonds3

About methyl 2-[(2S,3R,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]acetate

methyl 2-[(2S,3R,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]acetate (PubChem CID 102528492) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl 2-[(2S,3R,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]acetate
PubChem CID102528492
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl 2-[(2S,3R,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@@H](CO)C[C@H]1C
InChIInChI=1S/C9H16O4/c1-6-3-7(5-10)13-8(6)4-9(11)12-2/h6-8,10H,3-5H2,1-2H3/t6-,7-,8+/m1/s1
InChIKeyJDMCJIMBBNSHIL-PRJMDXOYSA-N
XLogP0.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]acetate (CID 102528492) is methyl 2-[(2S,3R,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]acetate is COC(=O)C[C@@H]1O[C@@H](CO)C[C@H]1C.
What is the InChIKey of methyl 2-[(2S,3R,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]acetate?
The InChIKey is JDMCJIMBBNSHIL-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6-3-7(5-10)13-8(6)4-9(11)12-2/h6-8,10H,3-5H2,1-2H3/t6-,7-,8+/m1/s1.
What are the key properties of methyl 2-[(2S,3R,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]acetate?
methyl 2-[(2S,3R,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]acetate has a molecular weight of 188.22 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]acetate is sourced from PubChem (CID 102528492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).