diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate

C21H26O4 — CID 101390363

IUPACdiethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
SMILESC=C1C[C@@H](c2ccccc2)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C21H26O4/c1-4-24-19(22)21(20(23)25-5-2)12-17-14(3)11-16(18(17)13-21)15-9-7-6-8-10-15/h6-10,16-18H,3-5,11-13H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyUQDXQZDMQSFTOE-KSZLIROESA-N
MW342.44 g/mol
LogP3.87
Rot. Bonds5

About diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate

diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate (PubChem CID 101390363) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
PubChem CID101390363
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Namediethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
SMILESC=C1C[C@@H](c2ccccc2)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C21H26O4/c1-4-24-19(22)21(20(23)25-5-2)12-17-14(3)11-16(18(17)13-21)15-9-7-6-8-10-15/h6-10,16-18H,3-5,11-13H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyUQDXQZDMQSFTOE-KSZLIROESA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.87
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'}

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Related Compounds

4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 102113481
ethyl [(1R,4S)-2-methylidene-4-phenylcyclobutyl]methyl carbonate
CID 155882843
diethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate
CID 132595228
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
diethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate
CID 132595235
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate
CID 40929952
ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate
CID 72761340
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
cis-diethyl (3R,4R)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 177406977
diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102133731
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate (CID 101390363) is diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate is C=C1C[C@@H](c2ccccc2)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12.
What is the InChIKey of diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate?
The InChIKey is UQDXQZDMQSFTOE-KSZLIROESA-N. The full InChI is InChI=1S/C21H26O4/c1-4-24-19(22)21(20(23)25-5-2)12-17-14(3)11-16(18(17)13-21)15-9-7-6-8-10-15/h6-10,16-18H,3-5,11-13H2,1-2H3/t16-,17+,18-/m0/s1.
What are the key properties of diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate?
diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 101390363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).