diethyl (3bR,6aS,7R,7aR)-3-methyl-7-phenyl-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate

C24H30O4 — CID 134996880

IUPACdiethyl (3bR,6aS,7R,7aR)-3-methyl-7-phenyl-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2[C@@H](c3ccccc3)[C@H]3CCC(C)=C3[C@@H]2C1
InChIInChI=1S/C24H30O4/c1-4-27-22(25)24(23(26)28-5-2)13-18-19(14-24)21(16-9-7-6-8-10-16)17-12-11-15(3)20(17)18/h6-10,17-19,21H,4-5,11-14H2,1-3H3/t17-,18+,19-,21-/m0/s1
InChIKeyDXRHTBAWJVJPBT-JTJHWIPRSA-N
MW382.50 g/mol
LogP4.65
Rot. Bonds5

About diethyl (3bR,6aS,7R,7aR)-3-methyl-7-phenyl-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate

diethyl (3bR,6aS,7R,7aR)-3-methyl-7-phenyl-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate (PubChem CID 134996880) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is diethyl (3bR,6aS,7R,7aR)-3-methyl-7-phenyl-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (3bR,6aS,7R,7aR)-3-methyl-7-phenyl-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate
PubChem CID134996880
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Namediethyl (3bR,6aS,7R,7aR)-3-methyl-7-phenyl-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2[C@@H](c3ccccc3)[C@H]3CCC(C)=C3[C@@H]2C1
InChIInChI=1S/C24H30O4/c1-4-27-22(25)24(23(26)28-5-2)13-18-19(14-24)21(16-9-7-6-8-10-16)17-12-11-15(3)20(17)18/h6-10,17-19,21H,4-5,11-14H2,1-3H3/t17-,18+,19-,21-/m0/s1
InChIKeyDXRHTBAWJVJPBT-JTJHWIPRSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of diethyl (3bR,6aS,7R,7aR)-3-methyl-7-phenyl-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate?
The IUPAC name of diethyl (3bR,6aS,7R,7aR)-3-methyl-7-phenyl-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate (CID 134996880) is diethyl (3bR,6aS,7R,7aR)-3-methyl-7-phenyl-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate.
What is the SMILES notation for diethyl (3bR,6aS,7R,7aR)-3-methyl-7-phenyl-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate?
The canonical SMILES for diethyl (3bR,6aS,7R,7aR)-3-methyl-7-phenyl-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H]2[C@@H](c3ccccc3)[C@H]3CCC(C)=C3[C@@H]2C1.
What is the InChIKey of diethyl (3bR,6aS,7R,7aR)-3-methyl-7-phenyl-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate?
The InChIKey is DXRHTBAWJVJPBT-JTJHWIPRSA-N. The full InChI is InChI=1S/C24H30O4/c1-4-27-22(25)24(23(26)28-5-2)13-18-19(14-24)21(16-9-7-6-8-10-16)17-12-11-15(3)20(17)18/h6-10,17-19,21H,4-5,11-14H2,1-3H3/t17-,18+,19-,21-/m0/s1.
What are the key properties of diethyl (3bR,6aS,7R,7aR)-3-methyl-7-phenyl-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate?
diethyl (3bR,6aS,7R,7aR)-3-methyl-7-phenyl-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate has a molecular weight of 382.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3bR,6aS,7R,7aR)-3-methyl-7-phenyl-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate is sourced from PubChem (CID 134996880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).