dimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate

C21H24O4 — CID 101455584

IUPACdimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C2C=C[C@H](c3ccccc3)C(C)(C)[C@H]2C1
InChIInChI=1S/C21H24O4/c1-20(2)16(14-8-6-5-7-9-14)11-10-15-12-21(13-17(15)20,18(22)24-3)19(23)25-4/h5-12,16-17H,13H2,1-4H3/t16-,17+/m1/s1
InChIKeyUTKIBHLOXRMLQS-SJORKVTESA-N
MW340.42 g/mol
LogP3.64
Rot. Bonds3

About dimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate

dimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate (PubChem CID 101455584) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is dimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate
PubChem CID101455584
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Namedimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C2C=C[C@H](c3ccccc3)C(C)(C)[C@H]2C1
InChIInChI=1S/C21H24O4/c1-20(2)16(14-8-6-5-7-9-14)11-10-15-12-21(13-17(15)20,18(22)24-3)19(23)25-4/h5-12,16-17H,13H2,1-4H3/t16-,17+/m1/s1
InChIKeyUTKIBHLOXRMLQS-SJORKVTESA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-methyl-3-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 167304350
methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate
CID 138975739
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate
CID 167649996
trans-methyl (1S,2R)-1-(2-methoxy-5-methylphenyl)-2-phenylcyclopropane-1-carboxylate
CID 162419234
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
trans-methyl (1R,2S)-2-phenyl-1-thiophen-3-ylcyclopropane-1-carboxylate
CID 11097247
trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate
CID 10471938
methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate
CID 86592479
methyl 1-(2-methylprop-2-enoyl)-2-phenylcyclopropane-1-carboxylate
CID 102264441

Frequently Asked Questions

What is the IUPAC name of dimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate?
The IUPAC name of dimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate (CID 101455584) is dimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C=C2C=C[C@H](c3ccccc3)C(C)(C)[C@H]2C1.
What is the InChIKey of dimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate?
The InChIKey is UTKIBHLOXRMLQS-SJORKVTESA-N. The full InChI is InChI=1S/C21H24O4/c1-20(2)16(14-8-6-5-7-9-14)11-10-15-12-21(13-17(15)20,18(22)24-3)19(23)25-4/h5-12,16-17H,13H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of dimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate?
dimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate is sourced from PubChem (CID 101455584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).