(4R,5R)-2,2-dimethyl-5-[(2S)-1-(2-methylpropoxy)-1-oxobut-3-yn-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid

C15H20O8 — CID 129211759

IUPAC(4R,5R)-2,2-dimethyl-5-[(2S)-1-(2-methylpropoxy)-1-oxobut-3-yn-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid
SMILESC#C[C@H](OC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)O)C(=O)OCC(C)C
InChIInChI=1S/C15H20O8/c1-6-9(13(18)20-7-8(2)3)21-14(19)11-10(12(16)17)22-15(4,5)23-11/h1,8-11H,7H2,2-5H3,(H,16,17)/t9-,10+,11+/m0/s1
InChIKeyFWHIZLNPNCTSFA-HBNTYKKESA-N
MW328.32 g/mol
LogP0.34
Rot. Bonds6

About (4R,5R)-2,2-dimethyl-5-[(2S)-1-(2-methylpropoxy)-1-oxobut-3-yn-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid

(4R,5R)-2,2-dimethyl-5-[(2S)-1-(2-methylpropoxy)-1-oxobut-3-yn-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 129211759) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is (4R,5R)-2,2-dimethyl-5-[(2S)-1-(2-methylpropoxy)-1-oxobut-3-yn-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-2,2-dimethyl-5-[(2S)-1-(2-methylpropoxy)-1-oxobut-3-yn-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid
PubChem CID129211759
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Name(4R,5R)-2,2-dimethyl-5-[(2S)-1-(2-methylpropoxy)-1-oxobut-3-yn-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid
SMILESC#C[C@H](OC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)O)C(=O)OCC(C)C
InChIInChI=1S/C15H20O8/c1-6-9(13(18)20-7-8(2)3)21-14(19)11-10(12(16)17)22-15(4,5)23-11/h1,8-11H,7H2,2-5H3,(H,16,17)/t9-,10+,11+/m0/s1
InChIKeyFWHIZLNPNCTSFA-HBNTYKKESA-N
XLogP0.34
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2,2-dimethyl-5-[(2S)-1-(2-methylpropoxy)-1-oxobut-3-yn-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4R,5R)-2,2-dimethyl-5-[(2S)-1-(2-methylpropoxy)-1-oxobut-3-yn-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid (CID 129211759) is (4R,5R)-2,2-dimethyl-5-[(2S)-1-(2-methylpropoxy)-1-oxobut-3-yn-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4R,5R)-2,2-dimethyl-5-[(2S)-1-(2-methylpropoxy)-1-oxobut-3-yn-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4R,5R)-2,2-dimethyl-5-[(2S)-1-(2-methylpropoxy)-1-oxobut-3-yn-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid is C#C[C@H](OC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)O)C(=O)OCC(C)C.
What is the InChIKey of (4R,5R)-2,2-dimethyl-5-[(2S)-1-(2-methylpropoxy)-1-oxobut-3-yn-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is FWHIZLNPNCTSFA-HBNTYKKESA-N. The full InChI is InChI=1S/C15H20O8/c1-6-9(13(18)20-7-8(2)3)21-14(19)11-10(12(16)17)22-15(4,5)23-11/h1,8-11H,7H2,2-5H3,(H,16,17)/t9-,10+,11+/m0/s1.
What are the key properties of (4R,5R)-2,2-dimethyl-5-[(2S)-1-(2-methylpropoxy)-1-oxobut-3-yn-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid?
(4R,5R)-2,2-dimethyl-5-[(2S)-1-(2-methylpropoxy)-1-oxobut-3-yn-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 328.32 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,2-dimethyl-5-[(2S)-1-(2-methylpropoxy)-1-oxobut-3-yn-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 129211759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).