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

C22H28O6 — CID 124793417

IUPACdimethyl (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
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H]2[C@H](C[C@H]3CCC(=O)[C@H]32)[C@H]2C[C@H]3CCC(=O)[C@H]3[C@H]21
InChIInChI=1S/C22H28O6/c1-27-21(25)19-17-11(7-9-3-5-13(23)15(9)17)12-8-10-4-6-14(24)16(10)18(12)20(19)22(26)28-2/h9-12,15-20H,3-8H2,1-2H3/t9-,10-,11-,12-,15+,16+,17+,18+,19-,20+/m1/s1
InChIKeyWNYILJTXRAEKHH-DXGHUPJTSA-N
MW388.46 g/mol
LogP2.04
Rot. Bonds2

About 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

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 (PubChem CID 124793417) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID124793417
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Namedimethyl (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
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H]2[C@H](C[C@H]3CCC(=O)[C@H]32)[C@H]2C[C@H]3CCC(=O)[C@H]3[C@H]21
InChIInChI=1S/C22H28O6/c1-27-21(25)19-17-11(7-9-3-5-13(23)15(9)17)12-8-10-4-6-14(24)16(10)18(12)20(19)22(26)28-2/h9-12,15-20H,3-8H2,1-2H3/t9-,10-,11-,12-,15+,16+,17+,18+,19-,20+/m1/s1
InChIKeyWNYILJTXRAEKHH-DXGHUPJTSA-N
XLogP2.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

methyl (1R,5R,6S)-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130877712
dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate
CID 130905595
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
CID 163320232
propan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 22450693
methyl 2-cyclopentyl-3-oxocyclopentane-1-carboxylate
CID 21443736
methyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 98066460
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
CID 139948153
dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
CID 44723366
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
dimethyl (10R,11S)-pentacyclo[5.4.0.02,4.03,9.06,8]undecane-10,11-dicarboxylate
CID 71127857
ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
CID 118105566

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@H]2[C@H](C[C@H]3CCC(=O)[C@H]32)[C@H]2C[C@H]3CCC(=O)[C@H]3[C@H]21.
What is the InChIKey of 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?
The InChIKey is WNYILJTXRAEKHH-DXGHUPJTSA-N. The full InChI is InChI=1S/C22H28O6/c1-27-21(25)19-17-11(7-9-3-5-13(23)15(9)17)12-8-10-4-6-14(24)16(10)18(12)20(19)22(26)28-2/h9-12,15-20H,3-8H2,1-2H3/t9-,10-,11-,12-,15+,16+,17+,18+,19-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 388.46 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124793417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).