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

C24H30O5S — CID 100942819

IUPACdimethyl (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
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C2=C(S[C@H]1C(=O)OC)[C@]1(C)CC[C@H]2C1(C)C
InChIInChI=1S/C24H30O5S/c1-23(2)15-11-12-24(23,3)20-17(15)16(13-7-9-14(27-4)10-8-13)18(21(25)28-5)19(30-20)22(26)29-6/h7-10,15-16,18-19H,11-12H2,1-6H3/t15-,16+,18+,19-,24+/m1/s1
InChIKeyWRURFRIXTKSRAT-PZHMSBMLSA-N
MW430.57 g/mol
LogP4.57
Rot. Bonds4

About 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

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 (PubChem CID 100942819) has the molecular formula C24H30O5S and a molecular weight of 430.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID100942819
Molecular FormulaC24H30O5S
Molecular Weight430.57 g/mol
Exact Mass430.18
IUPAC Namedimethyl (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
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C2=C(S[C@H]1C(=O)OC)[C@]1(C)CC[C@H]2C1(C)C
InChIInChI=1S/C24H30O5S/c1-23(2)15-11-12-24(23,3)20-17(15)16(13-7-9-14(27-4)10-8-13)18(21(25)28-5)19(30-20)22(26)29-6/h7-10,15-16,18-19H,11-12H2,1-6H3/t15-,16+,18+,19-,24+/m1/s1
InChIKeyWRURFRIXTKSRAT-PZHMSBMLSA-N
XLogP4.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 23309112
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959
dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 10616838
1-(4,4-dimethylcyclohexyl)-4-methoxybenzene
CID 18414650
N-(4-methoxyphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 816577
methyl (4R,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10635449
methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 59924048
tetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate
CID 6554364
2-(4-methoxyphenyl)-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 23327872
methyl 4-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 13394768
methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate
CID 59504378

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1[C@@H](c2ccc(OC)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,5R,6S,8S)-6-(4-methoxyphenyl)-1,11,11-trimethyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate?
The InChIKey is WRURFRIXTKSRAT-PZHMSBMLSA-N. The full InChI is InChI=1S/C24H30O5S/c1-23(2)15-11-12-24(23,3)20-17(15)16(13-7-9-14(27-4)10-8-13)18(21(25)28-5)19(30-20)22(26)29-6/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,5R,6S,8S)-6-(4-methoxyphenyl)-1,11,11-trimethyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate?
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 has a molecular weight of 430.57 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100942819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).