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

C10H18O4 — CID 140536419

IUPACmethyl 3-[(2S,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C[C@H](C)O[C@@H]1CO
InChIInChI=1S/C10H18O4/c1-7-5-8(9(6-11)14-7)3-4-10(12)13-2/h7-9,11H,3-6H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyRIBKANJBTKQSAG-DJLDLDEBSA-N
MW202.25 g/mol
LogP0.73
Rot. Bonds4

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

methyl 3-[(2S,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl]propanoate (PubChem CID 140536419) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 3-[(2S,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl]propanoate
PubChem CID140536419
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl 3-[(2S,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C[C@H](C)O[C@@H]1CO
InChIInChI=1S/C10H18O4/c1-7-5-8(9(6-11)14-7)3-4-10(12)13-2/h7-9,11H,3-6H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyRIBKANJBTKQSAG-DJLDLDEBSA-N
XLogP0.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(1R,2R)-2-butylcyclopropyl]propanoate
CID 13203150
methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 11367388
(2S,3R,5R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 59795765
(2R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 88979913
methyl 3-(2-aminocyclopentyl)propanoate
CID 105434759
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 86585297
methyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 77464672
ethane;methyl 2-[4-(dimethylamino)-6-methyloxan-2-yl]acetate
CID 143247703
[(2S,3S,5R)-2,5-dimethyloxolan-3-yl]methanol
CID 171816838
methyl 3-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoate
CID 105479136
methyl 3-(4-methylthiolan-2-yl)propanoate
CID 176838344

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl]propanoate?
The IUPAC name of methyl 3-[(2S,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl]propanoate (CID 140536419) is methyl 3-[(2S,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl]propanoate?
The canonical SMILES for methyl 3-[(2S,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl]propanoate is COC(=O)CC[C@@H]1C[C@H](C)O[C@@H]1CO.
What is the InChIKey of methyl 3-[(2S,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl]propanoate?
The InChIKey is RIBKANJBTKQSAG-DJLDLDEBSA-N. The full InChI is InChI=1S/C10H18O4/c1-7-5-8(9(6-11)14-7)3-4-10(12)13-2/h7-9,11H,3-6H2,1-2H3/t7-,8+,9+/m0/s1.
What are the key properties of methyl 3-[(2S,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl]propanoate?
methyl 3-[(2S,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl]propanoate has a molecular weight of 202.25 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl]propanoate is sourced from PubChem (CID 140536419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).