methyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanoate

C10H18O5 — CID 134906770

IUPACmethyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@@H](O)C1COC(C)(C)O1
InChIInChI=1S/C10H18O5/c1-6(9(12)13-4)8(11)7-5-14-10(2,3)15-7/h6-8,11H,5H2,1-4H3/t6-,7?,8+/m0/s1
InChIKeyTUINDBNUOCMHRP-YPVSKDHRSA-N
MW218.25 g/mol
LogP0.31
Rot. Bonds3

About methyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanoate

methyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanoate (PubChem CID 134906770) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanoate
PubChem CID134906770
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Namemethyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@@H](O)C1COC(C)(C)O1
InChIInChI=1S/C10H18O5/c1-6(9(12)13-4)8(11)7-5-14-10(2,3)15-7/h6-8,11H,5H2,1-4H3/t6-,7?,8+/m0/s1
InChIKeyTUINDBNUOCMHRP-YPVSKDHRSA-N
XLogP0.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanoate?
The IUPAC name of methyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanoate (CID 134906770) is methyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanoate is COC(=O)[C@@H](C)[C@@H](O)C1COC(C)(C)O1.
What is the InChIKey of methyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanoate?
The InChIKey is TUINDBNUOCMHRP-YPVSKDHRSA-N. The full InChI is InChI=1S/C10H18O5/c1-6(9(12)13-4)8(11)7-5-14-10(2,3)15-7/h6-8,11H,5H2,1-4H3/t6-,7?,8+/m0/s1.
What are the key properties of methyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanoate?
methyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanoate has a molecular weight of 218.25 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 134906770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).