dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate

C12H16O6 — CID 11988481

IUPACdimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1OC2(CC=CCC2)O[C@H]1C(=O)OC
InChIInChI=1S/C12H16O6/c1-15-10(13)8-9(11(14)16-2)18-12(17-8)6-4-3-5-7-12/h3-4,8-9H,5-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyJVICUAVOIMULIH-RKDXNWHRSA-N
MW256.25 g/mol
LogP0.55
Rot. Bonds2

About dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate

dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate (PubChem CID 11988481) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate
PubChem CID11988481
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1OC2(CC=CCC2)O[C@H]1C(=O)OC
InChIInChI=1S/C12H16O6/c1-15-10(13)8-9(11(14)16-2)18-12(17-8)6-4-3-5-7-12/h3-4,8-9H,5-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyJVICUAVOIMULIH-RKDXNWHRSA-N
XLogP0.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate
CID 149077637
tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate
CID 6005824
dimethyl 7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decane-2,3-dicarboxylate
CID 91325032
methyl 2-(2-fluorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 123610795
methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 118151803
methyl 1-methylcyclooct-3-ene-1-carboxylate
CID 154053677
methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 76718826
dimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate
CID 134599892
methyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate
CID 100924414
methyl 1-oxaspiro[2.3]hexane-2-carboxylate
CID 81251349
methyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 11792150
tetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate
CID 92975608

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate (CID 11988481) is dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate is COC(=O)[C@@H]1OC2(CC=CCC2)O[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate?
The InChIKey is JVICUAVOIMULIH-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H16O6/c1-15-10(13)8-9(11(14)16-2)18-12(17-8)6-4-3-5-7-12/h3-4,8-9H,5-7H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate?
dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate is sourced from PubChem (CID 11988481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).