dimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate

C24H30O4S — CID 100942814

IUPACdimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C2=C(S[C@H]1C(=O)OC)[C@]1(C)CC[C@H]2C1(C)C
InChIInChI=1S/C24H30O4S/c1-13-7-9-14(10-8-13)16-17-15-11-12-24(4,23(15,2)3)20(17)29-19(22(26)28-6)18(16)21(25)27-5/h7-10,15-16,18-19H,11-12H2,1-6H3/t15-,16+,18-,19-,24+/m1/s1
InChIKeyUNIWUZMWZVPLRE-LPCUAHEUSA-N
MW414.57 g/mol
LogP4.87
Rot. Bonds3

About dimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate

dimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate (PubChem CID 100942814) has the molecular formula C24H30O4S and a molecular weight of 414.57 g/mol. Its IUPAC name is dimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate
PubChem CID100942814
Molecular FormulaC24H30O4S
Molecular Weight414.57 g/mol
Exact Mass414.19
IUPAC Namedimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C2=C(S[C@H]1C(=O)OC)[C@]1(C)CC[C@H]2C1(C)C
InChIInChI=1S/C24H30O4S/c1-13-7-9-14(10-8-13)16-17-15-11-12-24(4,23(15,2)3)20(17)29-19(22(26)28-6)18(16)21(25)27-5/h7-10,15-16,18-19H,11-12H2,1-6H3/t15-,16+,18-,19-,24+/m1/s1
InChIKeyUNIWUZMWZVPLRE-LPCUAHEUSA-N
XLogP4.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,4R,5R,6S,8S)-6-(4-methoxyphenyl)-1,11,11-trimethyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate
CID 100942819
dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate
CID 130368600
methyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate
CID 146258576
methyl 2-methyl-2-(4-methylphenyl)cyclopentane-1-carboxylate
CID 10857326
(1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one
CID 7064999
dimethyl 6-methyl-4-(4-methylphenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57121358
methyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate
CID 22896851
methyl (4R,5S,6R)-6-hydroxy-6-methyl-4-(4-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 1261085
methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 100975133
dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate
CID 141375602
dimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate
CID 71606636
dimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate
CID 71606638

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate?
The IUPAC name of dimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate (CID 100942814) is dimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate?
The canonical SMILES for dimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate is COC(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C2=C(S[C@H]1C(=O)OC)[C@]1(C)CC[C@H]2C1(C)C.
What is the InChIKey of dimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate?
The InChIKey is UNIWUZMWZVPLRE-LPCUAHEUSA-N. The full InChI is InChI=1S/C24H30O4S/c1-13-7-9-14(10-8-13)16-17-15-11-12-24(4,23(15,2)3)20(17)29-19(22(26)28-6)18(16)21(25)27-5/h7-10,15-16,18-19H,11-12H2,1-6H3/t15-,16+,18-,19-,24+/m1/s1.
What are the key properties of dimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate?
dimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate has a molecular weight of 414.57 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate is sourced from PubChem (CID 100942814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).