dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate

C14H18O6 — CID 14965914

IUPACdimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)C[C@@H]1CC21OCCO1
InChIInChI=1S/C14H18O6/c1-13-6-8(7-14(13)19-4-5-20-14)9(11(15)17-2)10(13)12(16)18-3/h8H,4-7H2,1-3H3/t8-,13-/m1/s1
InChIKeyFPTLUIWDLZCLGR-AMIZOPFISA-N
MW282.29 g/mol
LogP0.80
Rot. Bonds2

About dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate

dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate (PubChem CID 14965914) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate
PubChem CID14965914
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namedimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)C[C@@H]1CC21OCCO1
InChIInChI=1S/C14H18O6/c1-13-6-8(7-14(13)19-4-5-20-14)9(11(15)17-2)10(13)12(16)18-3/h8H,4-7H2,1-3H3/t8-,13-/m1/s1
InChIKeyFPTLUIWDLZCLGR-AMIZOPFISA-N
XLogP0.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658181
dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 124541983
bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 160697339
methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 10965493
trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate
CID 16726888
dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 98556602
tetramethyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate
CID 117071054
3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 73035373
methyl 6-[(2,2-dimethyloxan-4-yl)amino]pyrazine-2-carboxylate
CID 83028949
dimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate
CID 10643179
methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate
CID 122384679
methyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate
CID 54717282

Frequently Asked Questions

What is the IUPAC name of dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate?
The IUPAC name of dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate (CID 14965914) is dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate.
What is the SMILES notation for dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate?
The canonical SMILES for dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(C)C[C@@H]1CC21OCCO1.
What is the InChIKey of dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate?
The InChIKey is FPTLUIWDLZCLGR-AMIZOPFISA-N. The full InChI is InChI=1S/C14H18O6/c1-13-6-8(7-14(13)19-4-5-20-14)9(11(15)17-2)10(13)12(16)18-3/h8H,4-7H2,1-3H3/t8-,13-/m1/s1.
What are the key properties of dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate?
dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate has a molecular weight of 282.29 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate is sourced from PubChem (CID 14965914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).