dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate

C16H16O6 — CID 98556550

IUPACdimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate
SMILESCOC(=O)C12[C@H]3CC(=O)[C@H]4[C@@H]3[C@H]3[C@@H](C(=O)C[C@@H]31)C42C(=O)OC
InChIInChI=1S/C16H16O6/c1-21-13(19)15-5-3-7(17)11-9(5)10-6(15)4-8(18)12(10)16(11,15)14(20)22-2/h5-6,9-12H,3-4H2,1-2H3/t5-,6-,9-,10-,11-,12+,15?,16?/m0/s1
InChIKeyRLINYGBGHUKBFD-RDCQMLSYSA-N
MW304.30 g/mol
LogP-0.01
Rot. Bonds2

About dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate

dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate (PubChem CID 98556550) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate
PubChem CID98556550
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Namedimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate
SMILESCOC(=O)C12[C@H]3CC(=O)[C@H]4[C@@H]3[C@H]3[C@@H](C(=O)C[C@@H]31)C42C(=O)OC
InChIInChI=1S/C16H16O6/c1-21-13(19)15-5-3-7(17)11-9(5)10-6(15)4-8(18)12(10)16(11,15)14(20)22-2/h5-6,9-12H,3-4H2,1-2H3/t5-,6-,9-,10-,11-,12+,15?,16?/m0/s1
InChIKeyRLINYGBGHUKBFD-RDCQMLSYSA-N
XLogP-0.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,2R,3R,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556560
dimethyl (1R,2S,3S,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 124794084
methyl 6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 20715391
dimethyl 5,12-dihydroxy-6,11-diiodopentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate
CID 117069745
dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556575
methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 101134105
dimethyl 11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
CID 14381409
dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate
CID 53375881
dimethyl (1R,4S,7S,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate
CID 98158983
dimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate
CID 10869421
methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
CID 10560113
methyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate
CID 10609055

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate (CID 98556550) is dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate is COC(=O)C12[C@H]3CC(=O)[C@H]4[C@@H]3[C@H]3[C@@H](C(=O)C[C@@H]31)C42C(=O)OC.
What is the InChIKey of dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate?
The InChIKey is RLINYGBGHUKBFD-RDCQMLSYSA-N. The full InChI is InChI=1S/C16H16O6/c1-21-13(19)15-5-3-7(17)11-9(5)10-6(15)4-8(18)12(10)16(11,15)14(20)22-2/h5-6,9-12H,3-4H2,1-2H3/t5-,6-,9-,10-,11-,12+,15?,16?/m0/s1.
What are the key properties of dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate?
dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate has a molecular weight of 304.30 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate is sourced from PubChem (CID 98556550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).