tetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate

C22H28O9 — CID 102354854

IUPACtetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@@H]2[C@H]3C(=O)CC(C(=O)OC)(C(=O)OC)C[C@H]3C=C[C@@H]2C1
InChIInChI=1S/C22H28O9/c1-28-17(24)21(18(25)29-2)8-7-14-12(9-21)5-6-13-10-22(19(26)30-3,20(27)31-4)11-15(23)16(13)14/h5-6,12-14,16H,7-11H2,1-4H3/t12-,13-,14+,16+/m1/s1
InChIKeyVFFQAJMIPRALLX-NYTXWWLZSA-N
MW436.46 g/mol
LogP1.23
Rot. Bonds4

About tetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate

tetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate (PubChem CID 102354854) has the molecular formula C22H28O9 and a molecular weight of 436.46 g/mol. Its IUPAC name is tetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate
PubChem CID102354854
Molecular FormulaC22H28O9
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Nametetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@@H]2[C@H]3C(=O)CC(C(=O)OC)(C(=O)OC)C[C@H]3C=C[C@@H]2C1
InChIInChI=1S/C22H28O9/c1-28-17(24)21(18(25)29-2)8-7-14-12(9-21)5-6-13-10-22(19(26)30-3,20(27)31-4)11-15(23)16(13)14/h5-6,12-14,16H,7-11H2,1-4H3/t12-,13-,14+,16+/m1/s1
InChIKeyVFFQAJMIPRALLX-NYTXWWLZSA-N
XLogP1.23
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate with MolForge

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Related Compounds

dimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate
CID 100940980
tetramethyl 1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 73407881
tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054538
dimethyl 3-acetyl-5-methylcyclohex-3-ene-1,1-dicarboxylate
CID 101465744
trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate
CID 100968315
dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101077401
dimethyl (3aR,6S)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101441625
methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate
CID 10402013
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 11768947
dimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate
CID 12965689
dimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate
CID 100960278

Frequently Asked Questions

What is the IUPAC name of tetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate?
The IUPAC name of tetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate (CID 102354854) is tetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate.
What is the SMILES notation for tetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate?
The canonical SMILES for tetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate is COC(=O)C1(C(=O)OC)CC[C@@H]2[C@H]3C(=O)CC(C(=O)OC)(C(=O)OC)C[C@H]3C=C[C@@H]2C1.
What is the InChIKey of tetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate?
The InChIKey is VFFQAJMIPRALLX-NYTXWWLZSA-N. The full InChI is InChI=1S/C22H28O9/c1-28-17(24)21(18(25)29-2)8-7-14-12(9-21)5-6-13-10-22(19(26)30-3,20(27)31-4)11-15(23)16(13)14/h5-6,12-14,16H,7-11H2,1-4H3/t12-,13-,14+,16+/m1/s1.
What are the key properties of tetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate?
tetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate has a molecular weight of 436.46 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate is sourced from PubChem (CID 102354854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).