dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate

C24H26O4 — CID 90715861

IUPACdibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESO=C(OCc1ccccc1)C1C2CCC(CC2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C24H26O4/c25-23(27-15-17-7-3-1-4-8-17)21-19-11-13-20(14-12-19)22(21)24(26)28-16-18-9-5-2-6-10-18/h1-10,19-22H,11-16H2
InChIKeyLCXOAUDCZATCGO-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.53
Rot. Bonds6

About dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate

dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate (PubChem CID 90715861) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
PubChem CID90715861
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Namedibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESO=C(OCc1ccccc1)C1C2CCC(CC2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C24H26O4/c25-23(27-15-17-7-3-1-4-8-17)21-19-11-13-20(14-12-19)22(21)24(26)28-16-18-9-5-2-6-10-18/h1-10,19-22H,11-16H2
InChIKeyLCXOAUDCZATCGO-UHFFFAOYSA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 141428986
benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate
CID 169070000
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520450
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
cis-(2R,4S)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275150

Frequently Asked Questions

What is the IUPAC name of dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate?
The IUPAC name of dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate (CID 90715861) is dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate.
What is the SMILES notation for dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate?
The canonical SMILES for dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate is O=C(OCc1ccccc1)C1C2CCC(CC2)C1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate?
The InChIKey is LCXOAUDCZATCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4/c25-23(27-15-17-7-3-1-4-8-17)21-19-11-13-20(14-12-19)22(21)24(26)28-16-18-9-5-2-6-10-18/h1-10,19-22H,11-16H2.
What are the key properties of dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate?
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate has a molecular weight of 378.47 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate is sourced from PubChem (CID 90715861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).