dimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate

C17H20O7 — CID 134878011

IUPACdimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)C=C(OC(C)=O)C1C(C)(C)C2=O
InChIInChI=1S/C17H20O7/c1-8(18)24-9-7-17(4)12(14(20)23-6)10(13(19)22-5)11(9)16(2,3)15(17)21/h7,11H,1-6H3
InChIKeyNZAWEPZKKRMIQE-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.32
Rot. Bonds3

About dimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate

dimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate (PubChem CID 134878011) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is dimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
PubChem CID134878011
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Namedimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)C=C(OC(C)=O)C1C(C)(C)C2=O
InChIInChI=1S/C17H20O7/c1-8(18)24-9-7-17(4)12(14(20)23-6)10(13(19)22-5)11(9)16(2,3)15(17)21/h7,11H,1-6H3
InChIKeyNZAWEPZKKRMIQE-UHFFFAOYSA-N
XLogP1.32
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate with MolForge

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Related Compounds

methyl (1R,5S,6R)-1,5,6-trimethyl-8-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,6,7-tetrahydro-2H-naphthalene-1-carboxylate
CID 156012801
dimethyl (5aS,7E,9E,11aS)-3,3,5a-trimethyl-1-oxo-2,4,6,11,11a,12-hexahydrocycloocta[b]chromene-8,9-dicarboxylate
CID 101782331
Ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate
CID 134877980
Dimethyl 1,5-bis(acetyloxy)-8,8-dimethylbicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 284604
ethyl (5S,6R)-8-ethoxy-6-methyl-10-oxospiro[4.5]deca-3,8-diene-3-carboxylate
CID 21674994
(+/-)-dimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-((E)-tridec-1-en-1-yl)cyclohex-1-ene-1,4-dicarboxylate
CID 91799262
(1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone
CID 134864918
Ethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 134986613
Ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
CID 135024546
Methyl 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylate
CID 168306627
Dimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 100958699
Bicyclo[2.2.2]oct-2-en-5-one, 2,3-bis(methoxycarbonyl)-6,6,7,8-tetramethyl-
CID 596945

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate (CID 134878011) is dimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C)C=C(OC(C)=O)C1C(C)(C)C2=O.
What is the InChIKey of dimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The InChIKey is NZAWEPZKKRMIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O7/c1-8(18)24-9-7-17(4)12(14(20)23-6)10(13(19)22-5)11(9)16(2,3)15(17)21/h7,11H,1-6H3.
What are the key properties of dimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
dimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate has a molecular weight of 336.34 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 134878011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).