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

C22H24O6 — CID 124794084

IUPACdimethyl (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
SMILESCOC(=O)C12[C@@H]3[C@@H]4CCC(=O)[C@@H]4[C@@H]4[C@H]3[C@H]3[C@@H]1[C@@H]1CCC(=O)[C@@H]1[C@@H]3C42C(=O)OC
InChIInChI=1S/C22H24O6/c1-27-19(25)21-15-7-3-5-9(23)11(7)17-13(15)14-16(21)8-4-6-10(24)12(8)18(14)22(17,21)20(26)28-2/h7-8,11-18H,3-6H2,1-2H3/t7-,8-,11-,12-,13+,14+,15-,16+,17-,18+,21?,22?/m1/s1
InChIKeyZAUBUEUXPABYLK-RBRMRQRNSA-N
MW384.43 g/mol
LogP1.26
Rot. Bonds2

About 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

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 (PubChem CID 124794084) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID124794084
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Namedimethyl (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
SMILESCOC(=O)C12[C@@H]3[C@@H]4CCC(=O)[C@@H]4[C@@H]4[C@H]3[C@H]3[C@@H]1[C@@H]1CCC(=O)[C@@H]1[C@@H]3C42C(=O)OC
InChIInChI=1S/C22H24O6/c1-27-19(25)21-15-7-3-5-9(23)11(7)17-13(15)14-16(21)8-4-6-10(24)12(8)18(14)22(17,21)20(26)28-2/h7-8,11-18H,3-6H2,1-2H3/t7-,8-,11-,12-,13+,14+,15-,16+,17-,18+,21?,22?/m1/s1
InChIKeyZAUBUEUXPABYLK-RBRMRQRNSA-N
XLogP1.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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 (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 (1R,5R,6S)-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130877712
dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate
CID 53375881
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
methyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate
CID 11788632
methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 101134105
(2-oxo-6-bicyclo[3.1.0]hexanyl) hydrogen carbonate
CID 70260994
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
dimethyl (1R,2R,4R,8R,9S,10S,11R,12S,13R,17R)-7,14-dioxopentacyclo[10.6.0.02,9.04,8.013,17]octadecane-10,11-dicarboxylate
CID 124793417
(1S,2S,6S,7S)-tricyclo[5.3.0.02,6]decane-3,10-dione
CID 2752996
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C12[C@@H]3[C@@H]4CCC(=O)[C@@H]4[C@@H]4[C@H]3[C@H]3[C@@H]1[C@@H]1CCC(=O)[C@@H]1[C@@H]3C42C(=O)OC.
What is the InChIKey of 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?
The InChIKey is ZAUBUEUXPABYLK-RBRMRQRNSA-N. The full InChI is InChI=1S/C22H24O6/c1-27-19(25)21-15-7-3-5-9(23)11(7)17-13(15)14-16(21)8-4-6-10(24)12(8)18(14)22(17,21)20(26)28-2/h7-8,11-18H,3-6H2,1-2H3/t7-,8-,11-,12-,13+,14+,15-,16+,17-,18+,21?,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 384.43 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124794084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).