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

C20H22O5 — CID 102314109

IUPACdimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2[C@H](C1)C(C)=CC(=O)[C@H]2c1ccccc1
InChIInChI=1S/C20H22O5/c1-12-9-16(21)17(13-7-5-4-6-8-13)15-11-20(10-14(12)15,18(22)24-2)19(23)25-3/h4-9,14-15,17H,10-11H2,1-3H3/t14-,15-,17+/m1/s1
InChIKeyCWCKLXSSUDVSHA-INMHGKMJSA-N
MW342.39 g/mol
LogP2.66
Rot. Bonds3

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

dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate (PubChem CID 102314109) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate
PubChem CID102314109
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Namedimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2[C@H](C1)C(C)=CC(=O)[C@H]2c1ccccc1
InChIInChI=1S/C20H22O5/c1-12-9-16(21)17(13-7-5-4-6-8-13)15-11-20(10-14(12)15,18(22)24-2)19(23)25-3/h4-9,14-15,17H,10-11H2,1-3H3/t14-,15-,17+/m1/s1
InChIKeyCWCKLXSSUDVSHA-INMHGKMJSA-N
XLogP2.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.66
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

cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate
CID 102084735
diethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate
CID 132595228
tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054695
diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
CID 101390363
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007316
methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate
CID 102294596
(4R,5S)-3-methoxy-4-methyl-5-phenylcyclopent-2-en-1-one
CID 14068206
trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate
CID 100968315
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
diethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate
CID 132595235
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate (CID 102314109) is dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2[C@H](C1)C(C)=CC(=O)[C@H]2c1ccccc1.
What is the InChIKey of dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The InChIKey is CWCKLXSSUDVSHA-INMHGKMJSA-N. The full InChI is InChI=1S/C20H22O5/c1-12-9-16(21)17(13-7-5-4-6-8-13)15-11-20(10-14(12)15,18(22)24-2)19(23)25-3/h4-9,14-15,17H,10-11H2,1-3H3/t14-,15-,17+/m1/s1.
What are the key properties of dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate has a molecular weight of 342.39 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate is sourced from PubChem (CID 102314109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).