bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate

C21H32O8 — CID 11825788

IUPACbis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESC[C@@H](OC(=O)C1=C(C(=O)O[C@H](C)C(=O)OC(C)(C)C)C1(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H32O8/c1-11(15(22)28-19(3,4)5)26-17(24)13-14(21(13,9)10)18(25)27-12(2)16(23)29-20(6,7)8/h11-12H,1-10H3/t11-,12-/m1/s1
InChIKeyUDMIYXMGLUSJGG-VXGBXAGGSA-N
MW412.48 g/mol
LogP2.87
Rot. Bonds6

About bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate

bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate (PubChem CID 11825788) has the molecular formula C21H32O8 and a molecular weight of 412.48 g/mol. Its IUPAC name is bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
PubChem CID11825788
Molecular FormulaC21H32O8
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Namebis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESC[C@@H](OC(=O)C1=C(C(=O)O[C@H](C)C(=O)OC(C)(C)C)C1(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H32O8/c1-11(15(22)28-19(3,4)5)26-17(24)13-14(21(13,9)10)18(25)27-12(2)16(23)29-20(6,7)8/h11-12H,1-10H3/t11-,12-/m1/s1
InChIKeyUDMIYXMGLUSJGG-VXGBXAGGSA-N
XLogP2.87
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10893240
Bis(2-methoxyethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10956648
Bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11044776
bis[(2R)-1-ethoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10893638
bis[(2S)-1-ethoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10959217
2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10967090
2-O-(2-methoxyethyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10998750
bis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11004767
bis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11012872
2-O-(2-methoxy-2-oxoethyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11021066
bis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11090288

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The IUPAC name of bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate (CID 11825788) is bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate.
What is the SMILES notation for bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The canonical SMILES for bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate is C[C@@H](OC(=O)C1=C(C(=O)O[C@H](C)C(=O)OC(C)(C)C)C1(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The InChIKey is UDMIYXMGLUSJGG-VXGBXAGGSA-N. The full InChI is InChI=1S/C21H32O8/c1-11(15(22)28-19(3,4)5)26-17(24)13-14(21(13,9)10)18(25)27-12(2)16(23)29-20(6,7)8/h11-12H,1-10H3/t11-,12-/m1/s1.
What are the key properties of bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate?
bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate has a molecular weight of 412.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate is sourced from PubChem (CID 11825788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).