2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C20H28O5 — CID 18684328

IUPAC2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOCOC(=O)C1C2C=CC(C2)C1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C20H28O5/c1-2-23-11-25-20(22)18-15-6-5-14(9-15)17(18)19(21)24-10-16-8-12-3-4-13(16)7-12/h5-6,12-18H,2-4,7-11H2,1H3
InChIKeyGVVMKKNBRTUDBQ-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.94
Rot. Bonds7

About 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 18684328) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID18684328
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOCOC(=O)C1C2C=CC(C2)C1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C20H28O5/c1-2-23-11-25-20(22)18-15-6-5-14(9-15)17(18)19(21)24-10-16-8-12-3-4-13(16)7-12/h5-6,12-18H,2-4,7-11H2,1H3
InChIKeyGVVMKKNBRTUDBQ-UHFFFAOYSA-N
XLogP2.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 59449195
3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane
CID 159696186
3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 134267675
2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate
CID 66902864
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 159347999
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11886809
ethyl (1R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 46835766
ethyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86327414
ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13396162

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 18684328) is 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCOCOC(=O)C1C2C=CC(C2)C1C(=O)OCC1CC2CCC1C2.
What is the InChIKey of 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is GVVMKKNBRTUDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-2-23-11-25-20(22)18-15-6-5-14(9-15)17(18)19(21)24-10-16-8-12-3-4-13(16)7-12/h5-6,12-18H,2-4,7-11H2,1H3.
What are the key properties of 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 18684328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).