diethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate

C21H24O6 — CID 132539447

IUPACdiethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2C=C(C)OC(=O)[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C21H24O6/c1-4-25-19(23)21(20(24)26-5-2)12-15-11-13(3)27-18(22)16(15)17(21)14-9-7-6-8-10-14/h6-11,15-17H,4-5,12H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyMLVMGSBZOMMCHM-ZACQAIPSSA-N
MW372.42 g/mol
LogP2.98
Rot. Bonds5

About diethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate

diethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (PubChem CID 132539447) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is diethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
PubChem CID132539447
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Namediethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2C=C(C)OC(=O)[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C21H24O6/c1-4-25-19(23)21(20(24)26-5-2)12-15-11-13(3)27-18(22)16(15)17(21)14-9-7-6-8-10-14/h6-11,15-17H,4-5,12H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyMLVMGSBZOMMCHM-ZACQAIPSSA-N
XLogP2.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Diethyl 2-(9H-fluoren-9-yl)malonate
CID 256087
Ethyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 53301707
Diethyl 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 611620
Diethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate
CID 6618657
Diethyl 7-oxo-8-phenyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 9997483
Diethyl (2-phenylpropan-2-yl)propanedioate
CID 298884
Dipropan-2-yl 2-(acetyloxymethyl)-4-(4-fluorophenyl)cyclopentane-1,1-dicarboxylate
CID 101524356
dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate
CID 102086148
Diethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 102259531
cis-triethyl (2S,3R)-2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 134946041
Triethyl 2-fluoro-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 135063322

Frequently Asked Questions

What is the IUPAC name of diethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The IUPAC name of diethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (CID 132539447) is diethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.
What is the SMILES notation for diethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The canonical SMILES for diethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H]2C=C(C)OC(=O)[C@H]2[C@@H]1c1ccccc1.
What is the InChIKey of diethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The InChIKey is MLVMGSBZOMMCHM-ZACQAIPSSA-N. The full InChI is InChI=1S/C21H24O6/c1-4-25-19(23)21(20(24)26-5-2)12-15-11-13(3)27-18(22)16(15)17(21)14-9-7-6-8-10-14/h6-11,15-17H,4-5,12H2,1-3H3/t15-,16-,17+/m1/s1.
What are the key properties of diethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
diethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is sourced from PubChem (CID 132539447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).