dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate

C22H22O4 — CID 141428986

IUPACdibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESO=C(OCc1ccccc1)C1CCC2C(C(=O)OCc3ccccc3)C12
InChIInChI=1S/C22H22O4/c23-21(25-13-15-7-3-1-4-8-15)18-12-11-17-19(18)20(17)22(24)26-14-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2
InChIKeyWRBBVLZQYOKVOP-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.75
Rot. Bonds6

About dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate

dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 141428986) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namedibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID141428986
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Namedibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESO=C(OCc1ccccc1)C1CCC2C(C(=O)OCc3ccccc3)C12
InChIInChI=1S/C22H22O4/c23-21(25-13-15-7-3-1-4-8-15)18-12-11-17-19(18)20(17)22(24)26-14-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2
InChIKeyWRBBVLZQYOKVOP-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 58143112
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000

Frequently Asked Questions

What is the IUPAC name of dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 141428986) is dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate is O=C(OCc1ccccc1)C1CCC2C(C(=O)OCc3ccccc3)C12.
What is the InChIKey of dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is WRBBVLZQYOKVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c23-21(25-13-15-7-3-1-4-8-15)18-12-11-17-19(18)20(17)22(24)26-14-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2.
What are the key properties of dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate?
dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 350.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 141428986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).