methyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C8H14O5 — CID 11830206

IUPACmethyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C8H14O5/c1-8(2)12-5(4-9)6(13-8)7(10)11-3/h5-6,9H,4H2,1-3H3/t5-,6+/m0/s1
InChIKeyJMYFRHOMDFXPSE-NTSWFWBYSA-N
MW190.19 g/mol
LogP-0.33
Rot. Bonds2

About methyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 11830206) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is methyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID11830206
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Namemethyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C8H14O5/c1-8(2)12-5(4-9)6(13-8)7(10)11-3/h5-6,9H,4H2,1-3H3/t5-,6+/m0/s1
InChIKeyJMYFRHOMDFXPSE-NTSWFWBYSA-N
XLogP-0.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Diethyl malate
CID 24197
Diethyl tartrate
CID 6993580
Butanedioic acid, 2,3-dihydroxy-, diethyl ester, S-(R*,R*)-
CID 62333
Diethyl [S-(R*,R*)]-tartrate
CID 117410
(S)-2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 641720
(2R,3R)-Dimethyl-2,3-O-isopropylidene tartrate
CID 688155
4,5-Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 688156
Methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 6544468
D-(+)-Malic acid diethyl ester
CID 1715086
Diethyl L-malate
CID 1715085
2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
Methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 853434

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 11830206) is methyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of methyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is JMYFRHOMDFXPSE-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H14O5/c1-8(2)12-5(4-9)6(13-8)7(10)11-3/h5-6,9H,4H2,1-3H3/t5-,6+/m0/s1.
What are the key properties of methyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 190.19 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 11830206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).