dibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate

C28H30O4 — CID 102171527

IUPACdibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
SMILESCC(C)=C1CC=C[C@@H]2CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)C[C@@H]12
InChIInChI=1S/C28H30O4/c1-20(2)24-15-9-14-23-16-28(17-25(23)24,26(29)31-18-21-10-5-3-6-11-21)27(30)32-19-22-12-7-4-8-13-22/h3-14,23,25H,15-19H2,1-2H3/t23-,25-/m1/s1
InChIKeyPDFGHVMLXWDJQK-ILBGXUMGSA-N
MW430.54 g/mol
LogP5.78
Rot. Bonds6

About dibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate

dibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate (PubChem CID 102171527) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is dibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
PubChem CID102171527
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Namedibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
SMILESCC(C)=C1CC=C[C@@H]2CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)C[C@@H]12
InChIInChI=1S/C28H30O4/c1-20(2)24-15-9-14-23-16-28(17-25(23)24,26(29)31-18-21-10-5-3-6-11-21)27(30)32-19-22-12-7-4-8-13-22/h3-14,23,25H,15-19H2,1-2H3/t23-,25-/m1/s1
InChIKeyPDFGHVMLXWDJQK-ILBGXUMGSA-N
XLogP5.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Propanedioic acid, 2-phenyl-, 1-(phenylmethyl) ester
CID 117278
dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate
CID 11025308
2-(3-Oxo-cyclohexyl)-malonic acid dibenzyl ester
CID 6636170
Methyl 3-benzyl-2-ethyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 49837731
Methyl 3-benzyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57397863
(3-Methoxy-3-oxo-2-phenylpropyl) benzoate
CID 127030953
5-Norbornene-2-carboxylic acid benzyl ester
CID 4083792
Diethyl 2-(9H-fluoren-9-yl)malonate
CID 256087
Ethyl 2-oxo-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 317451
(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-phenyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one
CID 11781446
[(2S)-2-[(1R,3aR,4S,7aR)-4-benzoyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] benzoate
CID 15658999
Ethyl 4-methylidene-5-oxo-2,2-diphenyloxolane-3-carboxylate
CID 44265300

Frequently Asked Questions

What is the IUPAC name of dibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The IUPAC name of dibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate (CID 102171527) is dibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate.
What is the SMILES notation for dibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The canonical SMILES for dibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate is CC(C)=C1CC=C[C@@H]2CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)C[C@@H]12.
What is the InChIKey of dibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The InChIKey is PDFGHVMLXWDJQK-ILBGXUMGSA-N. The full InChI is InChI=1S/C28H30O4/c1-20(2)24-15-9-14-23-16-28(17-25(23)24,26(29)31-18-21-10-5-3-6-11-21)27(30)32-19-22-12-7-4-8-13-22/h3-14,23,25H,15-19H2,1-2H3/t23-,25-/m1/s1.
What are the key properties of dibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
dibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate has a molecular weight of 430.54 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate is sourced from PubChem (CID 102171527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).