dimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C21H32O5 — CID 101079218

IUPACdimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@H](C2)[C@@]1(O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(=O)OC
InChIInChI=1S/C21H32O5/c1-12(2)16-9-6-13(3)10-17(16)26-21(20(23)25-5)15-8-7-14(11-15)18(21)19(22)24-4/h7-8,12-18H,6,9-11H2,1-5H3/t13-,14-,15+,16+,17-,18-,21-/m0/s1
InChIKeyBESSSIRHQFUCGL-ITXFDXOWSA-N
MW364.48 g/mol
LogP3.37
Rot. Bonds5

About dimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 101079218) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is dimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID101079218
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Namedimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@H](C2)[C@@]1(O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(=O)OC
InChIInChI=1S/C21H32O5/c1-12(2)16-9-6-13(3)10-17(16)26-21(20(23)25-5)15-8-7-14(11-15)18(21)19(22)24-4/h7-8,12-18H,6,9-11H2,1-5H3/t13-,14-,15+,16+,17-,18-,21-/m0/s1
InChIKeyBESSSIRHQFUCGL-ITXFDXOWSA-N
XLogP3.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate with MolForge

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Related Compounds

bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11295674
bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102075959
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate
CID 15351549
(1S,2S,3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100981332
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-cyclohex-2-ene-1,4-dicarboxylate
CID 11868434
(5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate
CID 25196073
(5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate
CID 173150029
dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 13003697
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 101079218) is dimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)[C@@H]1[C@H]2C=C[C@H](C2)[C@@]1(O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(=O)OC.
What is the InChIKey of dimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is BESSSIRHQFUCGL-ITXFDXOWSA-N. The full InChI is InChI=1S/C21H32O5/c1-12(2)16-9-6-13(3)10-17(16)26-21(20(23)25-5)15-8-7-14(11-15)18(21)19(22)24-4/h7-8,12-18H,6,9-11H2,1-5H3/t13-,14-,15+,16+,17-,18-,21-/m0/s1.
What are the key properties of dimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 364.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 101079218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).