diethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate

C26H28O5 — CID 132595235

IUPACdiethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2[C@H](C1)c1ccccc1C(=O)[C@H]2c1cccc(C)c1
InChIInChI=1S/C26H28O5/c1-4-30-24(28)26(25(29)31-5-2)14-20-18-11-6-7-12-19(18)23(27)22(21(20)15-26)17-10-8-9-16(3)13-17/h6-13,20-22H,4-5,14-15H2,1-3H3/t20-,21-,22+/m1/s1
InChIKeyLPIWXAJUYFXFIV-VSKRKVRLSA-N
MW420.51 g/mol
LogP4.58
Rot. Bonds5

About diethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate

diethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate (PubChem CID 132595235) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is diethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate
PubChem CID132595235
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Namediethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2[C@H](C1)c1ccccc1C(=O)[C@H]2c1cccc(C)c1
InChIInChI=1S/C26H28O5/c1-4-30-24(28)26(25(29)31-5-2)14-20-18-11-6-7-12-19(18)23(27)22(21(20)15-26)17-10-8-9-16(3)13-17/h6-13,20-22H,4-5,14-15H2,1-3H3/t20-,21-,22+/m1/s1
InChIKeyLPIWXAJUYFXFIV-VSKRKVRLSA-N
XLogP4.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate
CID 132595228
diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
CID 101390363
ethyl (1R,6R)-4-(2-methoxyphenyl)-6-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124846593
ethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 102165448
cis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 122368346
ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate
CID 11212031
diethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate
CID 138985106
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate
CID 67205661
diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate
CID 54763664
dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 102314109
ethyl (1S,6R)-4-(3,5-dimethoxyphenyl)-6-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798518

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate (CID 132595235) is diethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H]2[C@H](C1)c1ccccc1C(=O)[C@H]2c1cccc(C)c1.
What is the InChIKey of diethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate?
The InChIKey is LPIWXAJUYFXFIV-VSKRKVRLSA-N. The full InChI is InChI=1S/C26H28O5/c1-4-30-24(28)26(25(29)31-5-2)14-20-18-11-6-7-12-19(18)23(27)22(21(20)15-26)17-10-8-9-16(3)13-17/h6-13,20-22H,4-5,14-15H2,1-3H3/t20-,21-,22+/m1/s1.
What are the key properties of diethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate?
diethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate has a molecular weight of 420.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 132595235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).