dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C25H28O4 — CID 59449188

IUPACdibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC1C(C)C2CC1[C@@H](C(=O)OCc1ccccc1)[C@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C25H28O4/c1-16-17(2)21-13-20(16)22(24(26)28-14-18-9-5-3-6-10-18)23(21)25(27)29-15-19-11-7-4-8-12-19/h3-12,16-17,20-23H,13-15H2,1-2H3/t16?,17?,20?,21?,22-,23+
InChIKeyCDWGBDIOVHQMPN-FQDSVZQJSA-N
MW392.50 g/mol
LogP4.63
Rot. Bonds6

About dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 59449188) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID59449188
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Namedibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC1C(C)C2CC1[C@@H](C(=O)OCc1ccccc1)[C@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C25H28O4/c1-16-17(2)21-13-20(16)22(24(26)28-14-18-9-5-3-6-10-18)23(21)25(27)29-15-19-11-7-4-8-12-19/h3-12,16-17,20-23H,13-15H2,1-2H3/t16?,17?,20?,21?,22-,23+
InChIKeyCDWGBDIOVHQMPN-FQDSVZQJSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
(2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 59710771
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 141428986
benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate
CID 134979924
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate
CID 175220855
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 59449188) is dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is CC1C(C)C2CC1[C@@H](C(=O)OCc1ccccc1)[C@H]2C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is CDWGBDIOVHQMPN-FQDSVZQJSA-N. The full InChI is InChI=1S/C25H28O4/c1-16-17(2)21-13-20(16)22(24(26)28-14-18-9-5-3-6-10-18)23(21)25(27)29-15-19-11-7-4-8-12-19/h3-12,16-17,20-23H,13-15H2,1-2H3/t16?,17?,20?,21?,22-,23+.
What are the key properties of dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 392.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 59449188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).