dimethyl (1R,4S,8R)-5-acetyl-5',7-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-8,2'-oxolane]-2,3-dicarboxylate

C17H16O8 — CID 101187397

IUPACdimethyl (1R,4S,8R)-5-acetyl-5',7-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-8,2'-oxolane]-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C(C(C)=O)=C[C@H]1C(=O)[C@@]21CCC(=O)O1
InChIInChI=1S/C17H16O8/c1-7(18)8-6-9-11(15(21)23-2)12(16(22)24-3)13(8)17(14(9)20)5-4-10(19)25-17/h6,9,13H,4-5H2,1-3H3/t9-,13+,17-/m1/s1
InChIKeyZSZVYFSOLXBWOS-IJPZITHUSA-N
MW348.31 g/mol
LogP0.05
Rot. Bonds3

About dimethyl (1R,4S,8R)-5-acetyl-5',7-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-8,2'-oxolane]-2,3-dicarboxylate

dimethyl (1R,4S,8R)-5-acetyl-5',7-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-8,2'-oxolane]-2,3-dicarboxylate (PubChem CID 101187397) has the molecular formula C17H16O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is dimethyl (1R,4S,8R)-5-acetyl-5',7-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-8,2'-oxolane]-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S,8R)-5-acetyl-5',7-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-8,2'-oxolane]-2,3-dicarboxylate
PubChem CID101187397
Molecular FormulaC17H16O8
Molecular Weight348.31 g/mol
Exact Mass348.08
IUPAC Namedimethyl (1R,4S,8R)-5-acetyl-5',7-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-8,2'-oxolane]-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C(C(C)=O)=C[C@H]1C(=O)[C@@]21CCC(=O)O1
InChIInChI=1S/C17H16O8/c1-7(18)8-6-9-11(15(21)23-2)12(16(22)24-3)13(8)17(14(9)20)5-4-10(19)25-17/h6,9,13H,4-5H2,1-3H3/t9-,13+,17-/m1/s1
InChIKeyZSZVYFSOLXBWOS-IJPZITHUSA-N
XLogP0.05
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 50.05
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

methyl (1S,4S,7R)-6-iodo-5',8-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-7,2'-oxolane]-2-carboxylate
CID 101187393
(1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione
CID 101187403
dimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 101401932
methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate
CID 10879575
methyl 2-(2-methyl-5-oxooxolan-2-yl)acetate
CID 14542737
dimethyl (1'S,3'R,6'R,8'S)-12',12'-dimethylspiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene]-4',5'-dicarboxylate
CID 124525201
methyl 2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
CID 46192660
(10S,13S,17R)-7-acetyl-10,13-dimethylspiro[2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 91147800
5,5-bis(methylamino)oxolan-2-one
CID 55287730
dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
CID 125036203
dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11823946
methyl (2R)-2-[(1R)-1-deuterio-2-methoxy-2-oxoethyl]-5-oxooxolane-2-carboxylate
CID 102207215

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S,8R)-5-acetyl-5',7-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-8,2'-oxolane]-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,4S,8R)-5-acetyl-5',7-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-8,2'-oxolane]-2,3-dicarboxylate (CID 101187397) is dimethyl (1R,4S,8R)-5-acetyl-5',7-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-8,2'-oxolane]-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S,8R)-5-acetyl-5',7-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-8,2'-oxolane]-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S,8R)-5-acetyl-5',7-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-8,2'-oxolane]-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2C(C(C)=O)=C[C@H]1C(=O)[C@@]21CCC(=O)O1.
What is the InChIKey of dimethyl (1R,4S,8R)-5-acetyl-5',7-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-8,2'-oxolane]-2,3-dicarboxylate?
The InChIKey is ZSZVYFSOLXBWOS-IJPZITHUSA-N. The full InChI is InChI=1S/C17H16O8/c1-7(18)8-6-9-11(15(21)23-2)12(16(22)24-3)13(8)17(14(9)20)5-4-10(19)25-17/h6,9,13H,4-5H2,1-3H3/t9-,13+,17-/m1/s1.
What are the key properties of dimethyl (1R,4S,8R)-5-acetyl-5',7-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-8,2'-oxolane]-2,3-dicarboxylate?
dimethyl (1R,4S,8R)-5-acetyl-5',7-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-8,2'-oxolane]-2,3-dicarboxylate has a molecular weight of 348.31 g/mol, XLogP of 0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4S,8R)-5-acetyl-5',7-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-8,2'-oxolane]-2,3-dicarboxylate is sourced from PubChem (CID 101187397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).