2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H22O4 — CID 71023765

IUPAC2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCOC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2)C1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H22O4/c19-17(15-9-11-1-3-13(15)7-11)21-5-6-22-18(20)16-10-12-2-4-14(16)8-12/h1-4,11-16H,5-10H2/t11-,12-,13+,14+,15+,16?/m0/s1
InChIKeyPMPSCAWDKIVFRW-PILYWABFSA-N
MW302.37 g/mol
LogP2.50
Rot. Bonds5

About 2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 71023765) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID71023765
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCOC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2)C1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H22O4/c19-17(15-9-11-1-3-13(15)7-11)21-5-6-22-18(20)16-10-12-2-4-14(16)8-12/h1-4,11-16H,5-10H2/t11-,12-,13+,14+,15+,16?/m0/s1
InChIKeyPMPSCAWDKIVFRW-PILYWABFSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770501
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102406516
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770545
2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121399474
4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22987067
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
4-[2-[(4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethoxy]-4-oxobutanoic acid
CID 71169619
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20826487
2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate
CID 140586122
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 174980269
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124933514

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 71023765) is 2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCCOC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2)C1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PMPSCAWDKIVFRW-PILYWABFSA-N. The full InChI is InChI=1S/C18H22O4/c19-17(15-9-11-1-3-13(15)7-11)21-5-6-22-18(20)16-10-12-2-4-14(16)8-12/h1-4,11-16H,5-10H2/t11-,12-,13+,14+,15+,16?/m0/s1.
What are the key properties of 2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 71023765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).