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

C15H20O8 — CID 11012872

IUPACbis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESCOC(=O)[C@H](C)OC(=O)C1=C(C(=O)O[C@@H](C)C(=O)OC)C1(C)C
InChIInChI=1S/C15H20O8/c1-7(11(16)20-5)22-13(18)9-10(15(9,3)4)14(19)23-8(2)12(17)21-6/h7-8H,1-6H3/t7-,8-/m0/s1
InChIKeyJIHCBMAQTXBJAF-YUMQZZPRSA-N
MW328.32 g/mol
LogP0.53
Rot. Bonds6

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

bis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate (PubChem CID 11012872) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is bis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
PubChem CID11012872
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Namebis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESCOC(=O)[C@H](C)OC(=O)C1=C(C(=O)O[C@@H](C)C(=O)OC)C1(C)C
InChIInChI=1S/C15H20O8/c1-7(11(16)20-5)22-13(18)9-10(15(9,3)4)14(19)23-8(2)12(17)21-6/h7-8H,1-6H3/t7-,8-/m0/s1
InChIKeyJIHCBMAQTXBJAF-YUMQZZPRSA-N
XLogP0.53
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.53
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

(1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate
CID 54941726
methyl 2-carbonofluoridoyloxypropanoate
CID 87672150
bis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate
CID 11748131
methyl 2-methoxypropanoate;hydrochloride
CID 174449160
methyl (2S)-2-(aminomethoxycarbonyloxy)propanoate
CID 155065412
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9362450
methyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 139239326
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 41470143
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312689
methyl 2-anilinooxycarbonyloxypropanoate
CID 134425332
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 6939227
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 14985162

Frequently Asked Questions

What is the IUPAC name of bis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The IUPAC name of bis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate (CID 11012872) is bis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate.
What is the SMILES notation for bis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The canonical SMILES for bis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate is COC(=O)[C@H](C)OC(=O)C1=C(C(=O)O[C@@H](C)C(=O)OC)C1(C)C.
What is the InChIKey of bis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The InChIKey is JIHCBMAQTXBJAF-YUMQZZPRSA-N. The full InChI is InChI=1S/C15H20O8/c1-7(11(16)20-5)22-13(18)9-10(15(9,3)4)14(19)23-8(2)12(17)21-6/h7-8H,1-6H3/t7-,8-/m0/s1.
What are the key properties of bis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate?
bis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate has a molecular weight of 328.32 g/mol, XLogP of 0.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate is sourced from PubChem (CID 11012872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).