dimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-dicarboxylate

C26H26O5 — CID 71601296

IUPACdimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@H]2[C@H]([C@@H](c2ccccc2)[C@]4(O)c2ccccc2)[C@]31C(=O)OC
InChIInChI=1S/C26H26O5/c1-30-23(27)20-16-13-17-21-18(16)22(25(17,20)24(28)31-2)19(14-9-5-3-6-10-14)26(21,29)15-11-7-4-8-12-15/h3-12,16-22,29H,13H2,1-2H3/t16-,17+,18-,19-,20-,21+,22-,25+,26-/m1/s1
InChIKeyLJEDEQKBOBQBDC-SCIRAOCPSA-N
MW418.49 g/mol
LogP3.13
Rot. Bonds4

About dimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-dicarboxylate

dimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-dicarboxylate (PubChem CID 71601296) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is dimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-dicarboxylate
PubChem CID71601296
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Namedimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@H]2[C@H]([C@@H](c2ccccc2)[C@]4(O)c2ccccc2)[C@]31C(=O)OC
InChIInChI=1S/C26H26O5/c1-30-23(27)20-16-13-17-21-18(16)22(25(17,20)24(28)31-2)19(14-9-5-3-6-10-14)26(21,29)15-11-7-4-8-12-15/h3-12,16-22,29H,13H2,1-2H3/t16-,17+,18-,19-,20-,21+,22-,25+,26-/m1/s1
InChIKeyLJEDEQKBOBQBDC-SCIRAOCPSA-N
XLogP3.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-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

trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate
CID 102515751
methyl (1S,2R,3R)-2-methyl-1,3-diphenylcyclopropane-1-carboxylate
CID 102081874
methyl (1S,2S,4S,5R)-2-hydroxy-2,4,5-triphenylcyclopentane-1-carboxylate
CID 101480182
methyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate
CID 22869683
dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007170
(1R,2R,3S,5S,6R,7R,8S,9S,10R,11R)-11-methoxy-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol
CID 124722720
methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
CID 98554819
methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate
CID 11834726
dimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007174
methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate
CID 15806625
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-dicarboxylate (CID 71601296) is dimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-dicarboxylate is COC(=O)[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@H]2[C@H]([C@@H](c2ccccc2)[C@]4(O)c2ccccc2)[C@]31C(=O)OC.
What is the InChIKey of dimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-dicarboxylate?
The InChIKey is LJEDEQKBOBQBDC-SCIRAOCPSA-N. The full InChI is InChI=1S/C26H26O5/c1-30-23(27)20-16-13-17-21-18(16)22(25(17,20)24(28)31-2)19(14-9-5-3-6-10-14)26(21,29)15-11-7-4-8-12-15/h3-12,16-22,29H,13H2,1-2H3/t16-,17+,18-,19-,20-,21+,22-,25+,26-/m1/s1.
What are the key properties of dimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-dicarboxylate?
dimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-dicarboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-dicarboxylate is sourced from PubChem (CID 71601296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).