2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate

C12H16O6 — CID 10967090

IUPAC2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)O[C@@H](C)C(=O)OC)C1(C)C
InChIInChI=1S/C12H16O6/c1-6(9(13)16-4)18-11(15)8-7(10(14)17-5)12(8,2)3/h6H,1-5H3/t6-/m0/s1
InChIKeyYTJOSKTXBFOWLZ-LURJTMIESA-N
MW256.25 g/mol
LogP0.60
Rot. Bonds4

About 2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate

2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate (PubChem CID 10967090) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
PubChem CID10967090
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)O[C@@H](C)C(=O)OC)C1(C)C
InChIInChI=1S/C12H16O6/c1-6(9(13)16-4)18-11(15)8-7(10(14)17-5)12(8,2)3/h6H,1-5H3/t6-/m0/s1
InChIKeyYTJOSKTXBFOWLZ-LURJTMIESA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
Dipropyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11746732
Ditert-butyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 15189596
Diethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 86198726
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate (CID 10967090) is 2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)O[C@@H](C)C(=O)OC)C1(C)C.
What is the InChIKey of 2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The InChIKey is YTJOSKTXBFOWLZ-LURJTMIESA-N. The full InChI is InChI=1S/C12H16O6/c1-6(9(13)16-4)18-11(15)8-7(10(14)17-5)12(8,2)3/h6H,1-5H3/t6-/m0/s1.
What are the key properties of 2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate?
2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate is sourced from PubChem (CID 10967090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).