ethyl 2,5-dibenzyl-6a-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate

C26H32O2 — CID 5103409

IUPACethyl 2,5-dibenzyl-6a-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
SMILESCCOC(=O)C12CC(Cc3ccccc3)CC1(C)CC(Cc1ccccc1)C2
InChIInChI=1S/C26H32O2/c1-3-28-24(27)26-18-22(14-20-10-6-4-7-11-20)16-25(26,2)17-23(19-26)15-21-12-8-5-9-13-21/h4-13,22-23H,3,14-19H2,1-2H3
InChIKeySTODZTICZCHLFX-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.85
Rot. Bonds6

About ethyl 2,5-dibenzyl-6a-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate

ethyl 2,5-dibenzyl-6a-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate (PubChem CID 5103409) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is ethyl 2,5-dibenzyl-6a-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dibenzyl-6a-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
PubChem CID5103409
Molecular FormulaC26H32O2
Molecular Weight376.54 g/mol
Exact Mass376.24
IUPAC Nameethyl 2,5-dibenzyl-6a-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
SMILESCCOC(=O)C12CC(Cc3ccccc3)CC1(C)CC(Cc1ccccc1)C2
InChIInChI=1S/C26H32O2/c1-3-28-24(27)26-18-22(14-20-10-6-4-7-11-20)16-25(26,2)17-23(19-26)15-21-12-8-5-9-13-21/h4-13,22-23H,3,14-19H2,1-2H3
InChIKeySTODZTICZCHLFX-UHFFFAOYSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dibenzyl-6a-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate?
The IUPAC name of ethyl 2,5-dibenzyl-6a-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate (CID 5103409) is ethyl 2,5-dibenzyl-6a-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate.
What is the SMILES notation for ethyl 2,5-dibenzyl-6a-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate?
The canonical SMILES for ethyl 2,5-dibenzyl-6a-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate is CCOC(=O)C12CC(Cc3ccccc3)CC1(C)CC(Cc1ccccc1)C2.
What is the InChIKey of ethyl 2,5-dibenzyl-6a-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate?
The InChIKey is STODZTICZCHLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O2/c1-3-28-24(27)26-18-22(14-20-10-6-4-7-11-20)16-25(26,2)17-23(19-26)15-21-12-8-5-9-13-21/h4-13,22-23H,3,14-19H2,1-2H3.
What are the key properties of ethyl 2,5-dibenzyl-6a-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate?
ethyl 2,5-dibenzyl-6a-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate has a molecular weight of 376.54 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dibenzyl-6a-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate is sourced from PubChem (CID 5103409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).