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

C19H20O6 — CID 132539448

IUPACdimethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=C(C)OC(=O)[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C19H20O6/c1-11-9-13-10-19(17(21)23-2,18(22)24-3)15(14(13)16(20)25-11)12-7-5-4-6-8-12/h4-9,13-15H,10H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyDGCYBMAORPJCBE-KFWWJZLASA-N
MW344.36 g/mol
LogP2.20
Rot. Bonds3

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

dimethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (PubChem CID 132539448) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is dimethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
PubChem CID132539448
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Namedimethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=C(C)OC(=O)[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C19H20O6/c1-11-9-13-10-19(17(21)23-2,18(22)24-3)15(14(13)16(20)25-11)12-7-5-4-6-8-12/h4-9,13-15H,10H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyDGCYBMAORPJCBE-KFWWJZLASA-N
XLogP2.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.20
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
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
Diethyl 2-(9H-fluoren-9-yl)malonate
CID 256087
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
trimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate
CID 134846394
dimethyl (1R)-1-(2-fluoroethyl)-1,3-dihydroindene-2,2-dicarboxylate
CID 166447991
Ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate
CID 85249098
Diethyl 2,3-dihydro-3-vinylindene-1,1-dicarboxylate
CID 24991930

Frequently Asked Questions

What is the IUPAC name of dimethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The IUPAC name of dimethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (CID 132539448) is dimethyl (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 dimethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The canonical SMILES for dimethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2C=C(C)OC(=O)[C@H]2[C@@H]1c1ccccc1.
What is the InChIKey of dimethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The InChIKey is DGCYBMAORPJCBE-KFWWJZLASA-N. The full InChI is InChI=1S/C19H20O6/c1-11-9-13-10-19(17(21)23-2,18(22)24-3)15(14(13)16(20)25-11)12-7-5-4-6-8-12/h4-9,13-15H,10H2,1-3H3/t13-,14-,15+/m1/s1.
What are the key properties of dimethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
dimethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate has a molecular weight of 344.36 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is sourced from PubChem (CID 132539448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).