diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate

C22H26O5 — CID 100975633

IUPACdiethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(c3ccccc3)C(=O)[C@H](C)C[C@@H]2C1
InChIInChI=1S/C22H26O5/c1-4-26-20(24)22(21(25)27-5-2)12-16-11-14(3)19(23)18(17(16)13-22)15-9-7-6-8-10-15/h6-10,14,16H,4-5,11-13H2,1-3H3/t14-,16-/m1/s1
InChIKeyUVKLJGBOPAICNK-GDBMZVCRSA-N
MW370.45 g/mol
LogP3.57
Rot. Bonds5

About diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate

diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate (PubChem CID 100975633) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate
PubChem CID100975633
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Namediethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(c3ccccc3)C(=O)[C@H](C)C[C@@H]2C1
InChIInChI=1S/C22H26O5/c1-4-26-20(24)22(21(25)27-5-2)12-16-11-14(3)19(23)18(17(16)13-22)15-9-7-6-8-10-15/h6-10,14,16H,4-5,11-13H2,1-3H3/t14-,16-/m1/s1
InChIKeyUVKLJGBOPAICNK-GDBMZVCRSA-N
XLogP3.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.57
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 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 100937129
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CID 100937132
diethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 100937130
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037
tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054695
diethyl (3aR)-5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101037662
diethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate
CID 71663386
diethyl (3Z)-3-[1-[benzyl(dimethyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate
CID 102074245
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate
CID 59398687
diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate
CID 122379673

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate (CID 100975633) is diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(c3ccccc3)C(=O)[C@H](C)C[C@@H]2C1.
What is the InChIKey of diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate?
The InChIKey is UVKLJGBOPAICNK-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H26O5/c1-4-26-20(24)22(21(25)27-5-2)12-16-11-14(3)19(23)18(17(16)13-22)15-9-7-6-8-10-15/h6-10,14,16H,4-5,11-13H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate?
diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate is sourced from PubChem (CID 100975633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).