2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate

C23H36O6 — CID 66827213

IUPAC2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCCCOC(=O)C1C2CC(C1C(=O)OC1COC(=O)C1)C(C(C)C)C2C(C)C
InChIInChI=1S/C23H36O6/c1-6-7-8-27-22(25)20-15-10-16(19(13(4)5)18(15)12(2)3)21(20)23(26)29-14-9-17(24)28-11-14/h12-16,18-21H,6-11H2,1-5H3
InChIKeyXUJZMYFXTIBHRS-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.61
Rot. Bonds8

About 2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 66827213) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID66827213
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCCCOC(=O)C1C2CC(C1C(=O)OC1COC(=O)C1)C(C(C)C)C2C(C)C
InChIInChI=1S/C23H36O6/c1-6-7-8-27-22(25)20-15-10-16(19(13(4)5)18(15)12(2)3)21(20)23(26)29-14-9-17(24)28-11-14/h12-16,18-21H,6-11H2,1-5H3
InChIKeyXUJZMYFXTIBHRS-UHFFFAOYSA-N
XLogP3.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 123460966
dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 142727753
dibutyl 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232437
(5-oxooxolan-3-yl) carbamate
CID 22258542
4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310720
butyl 4-oxoazetidine-2-carboxylate
CID 70500424
3-O-tert-butyl 2-O-(4,4-dimethyl-2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl 3-(2-hydroxyethylcarbamoyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 5,6-dimethyl-3-(methylperoxysulfanylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate;3-O-(ethoxymethyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(ethoxymethyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 161393028
hexyl oxirane-2-carboxylate
CID 57150348
dioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate
CID 144516052
didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593925
ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101310531
dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593923

Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 66827213) is 2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate is CCCCOC(=O)C1C2CC(C1C(=O)OC1COC(=O)C1)C(C(C)C)C2C(C)C.
What is the InChIKey of 2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is XUJZMYFXTIBHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-6-7-8-27-22(25)20-15-10-16(19(13(4)5)18(15)12(2)3)21(20)23(26)29-14-9-17(24)28-11-14/h12-16,18-21H,6-11H2,1-5H3.
What are the key properties of 2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 408.54 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 66827213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).