methyl 2-[(2R,5R)-5-hydroxyoxan-2-yl]-2-methylpropanoate

C10H18O4 — CID 129408225

IUPACmethyl 2-[(2R,5R)-5-hydroxyoxan-2-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)[C@H]1CC[C@@H](O)CO1
InChIInChI=1S/C10H18O4/c1-10(2,9(12)13-3)8-5-4-7(11)6-14-8/h7-8,11H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyWBXXFAOFOPOSPH-HTQZYQBOSA-N
MW202.25 g/mol
LogP0.73
Rot. Bonds2

About methyl 2-[(2R,5R)-5-hydroxyoxan-2-yl]-2-methylpropanoate

methyl 2-[(2R,5R)-5-hydroxyoxan-2-yl]-2-methylpropanoate (PubChem CID 129408225) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 2-[(2R,5R)-5-hydroxyoxan-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2R,5R)-5-hydroxyoxan-2-yl]-2-methylpropanoate
PubChem CID129408225
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl 2-[(2R,5R)-5-hydroxyoxan-2-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)[C@H]1CC[C@@H](O)CO1
InChIInChI=1S/C10H18O4/c1-10(2,9(12)13-3)8-5-4-7(11)6-14-8/h7-8,11H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyWBXXFAOFOPOSPH-HTQZYQBOSA-N
XLogP0.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5R)-5-hydroxyoxan-2-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[(2R,5R)-5-hydroxyoxan-2-yl]-2-methylpropanoate (CID 129408225) is methyl 2-[(2R,5R)-5-hydroxyoxan-2-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(2R,5R)-5-hydroxyoxan-2-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(2R,5R)-5-hydroxyoxan-2-yl]-2-methylpropanoate is COC(=O)C(C)(C)[C@H]1CC[C@@H](O)CO1.
What is the InChIKey of methyl 2-[(2R,5R)-5-hydroxyoxan-2-yl]-2-methylpropanoate?
The InChIKey is WBXXFAOFOPOSPH-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H18O4/c1-10(2,9(12)13-3)8-5-4-7(11)6-14-8/h7-8,11H,4-6H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of methyl 2-[(2R,5R)-5-hydroxyoxan-2-yl]-2-methylpropanoate?
methyl 2-[(2R,5R)-5-hydroxyoxan-2-yl]-2-methylpropanoate has a molecular weight of 202.25 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5R)-5-hydroxyoxan-2-yl]-2-methylpropanoate is sourced from PubChem (CID 129408225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).