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

C12H12O3 — CID 100808985

IUPACfuran-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Oc1ccco1)[C@H]1C[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H12O3/c13-12(15-11-2-1-5-14-11)10-7-8-3-4-9(10)6-8/h1-5,8-10H,6-7H2/t8-,9-,10+/m1/s1
InChIKeyCCLAJCJBGWIVGQ-BBBLOLIVSA-N
MW204.22 g/mol
LogP2.40
Rot. Bonds2

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

furan-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 100808985) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is furan-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namefuran-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID100808985
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namefuran-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Oc1ccco1)[C@H]1C[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H12O3/c13-12(15-11-2-1-5-14-11)10-7-8-3-4-9(10)6-8/h1-5,8-10H,6-7H2/t8-,9-,10+/m1/s1
InChIKeyCCLAJCJBGWIVGQ-BBBLOLIVSA-N
XLogP2.40
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
(4-phenylphenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21359240
[1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58734452
(2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 53260987
[4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121414335
(4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68584030
(4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21271351
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
[4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21273715
trimethylsilyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14391647
(4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86066030
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

Frequently Asked Questions

What is the IUPAC name of furan-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of furan-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 100808985) is furan-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for furan-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for furan-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(Oc1ccco1)[C@H]1C[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of furan-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CCLAJCJBGWIVGQ-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H12O3/c13-12(15-11-2-1-5-14-11)10-7-8-3-4-9(10)6-8/h1-5,8-10H,6-7H2/t8-,9-,10+/m1/s1.
What are the key properties of furan-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
furan-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 204.22 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 100808985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).