methyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate

C14H20O8 — CID 146682584

IUPACmethyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate
SMILESCCC(C)C(=O)O[C@@H]1O[C@@](C)(C(=O)OC)C(=O)[C@@](C)(O)C1=O
InChIInChI=1S/C14H20O8/c1-6-7(2)9(16)21-10-8(15)13(3,19)11(17)14(4,22-10)12(18)20-5/h7,10,19H,6H2,1-5H3/t7?,10-,13+,14-/m1/s1
InChIKeyZMKSDIASUBQUJL-HSCQSRIDSA-N
MW316.31 g/mol
LogP-0.25
Rot. Bonds4

About methyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate

methyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate (PubChem CID 146682584) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate
PubChem CID146682584
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Namemethyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate
SMILESCCC(C)C(=O)O[C@@H]1O[C@@](C)(C(=O)OC)C(=O)[C@@](C)(O)C1=O
InChIInChI=1S/C14H20O8/c1-6-7(2)9(16)21-10-8(15)13(3,19)11(17)14(4,22-10)12(18)20-5/h7,10,19H,6H2,1-5H3/t7?,10-,13+,14-/m1/s1
InChIKeyZMKSDIASUBQUJL-HSCQSRIDSA-N
XLogP-0.25
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate (CID 146682584) is methyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate is CCC(C)C(=O)O[C@@H]1O[C@@](C)(C(=O)OC)C(=O)[C@@](C)(O)C1=O.
What is the InChIKey of methyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate?
The InChIKey is ZMKSDIASUBQUJL-HSCQSRIDSA-N. The full InChI is InChI=1S/C14H20O8/c1-6-7(2)9(16)21-10-8(15)13(3,19)11(17)14(4,22-10)12(18)20-5/h7,10,19H,6H2,1-5H3/t7?,10-,13+,14-/m1/s1.
What are the key properties of methyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate?
methyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate has a molecular weight of 316.31 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate is sourced from PubChem (CID 146682584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).