bicyclo[2.2.1]hept-2-ene;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enylmethanol;furan-2,5-dione

C27H34O6 — CID 86759191

IUPACbicyclo[2.2.1]hept-2-ene;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enylmethanol;furan-2,5-dione
SMILESC1=CC2CCC1C2.O=C(O)C1CC2C=CC1C2.O=C1C=CC(=O)O1.OCC1CC2C=CC1C2
InChIInChI=1S/C8H10O2.C8H12O.C7H10.C4H2O3/c9-8(10)7-4-5-1-2-6(7)3-5;9-5-8-4-6-1-2-7(8)3-6;1-2-7-4-3-6(1)5-7;5-3-1-2-4(6)7-3/h1-2,5-7H,3-4H2,(H,9,10);1-2,6-9H,3-5H2;1-2,6-7H,3-5H2;1-2H
InChIKeyOLAHOPOTAOFVHN-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.07
Rot. Bonds2

About bicyclo[2.2.1]hept-2-ene;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enylmethanol;furan-2,5-dione

bicyclo[2.2.1]hept-2-ene;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enylmethanol;furan-2,5-dione (PubChem CID 86759191) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enylmethanol;furan-2,5-dione.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enylmethanol;furan-2,5-dione
PubChem CID86759191
Molecular FormulaC27H34O6
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Namebicyclo[2.2.1]hept-2-ene;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enylmethanol;furan-2,5-dione
SMILESC1=CC2CCC1C2.O=C(O)C1CC2C=CC1C2.O=C1C=CC(=O)O1.OCC1CC2C=CC1C2
InChIInChI=1S/C8H10O2.C8H12O.C7H10.C4H2O3/c9-8(10)7-4-5-1-2-6(7)3-5;9-5-8-4-6-1-2-7(8)3-6;1-2-7-4-3-6(1)5-7;5-3-1-2-4(6)7-3/h1-2,5-7H,3-4H2,(H,9,10);1-2,6-9H,3-5H2;1-2,6-7H,3-5H2;1-2H
InChIKeyOLAHOPOTAOFVHN-UHFFFAOYSA-N
XLogP4.07
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enylmethanol;furan-2,5-dione?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enylmethanol;furan-2,5-dione (CID 86759191) is bicyclo[2.2.1]hept-2-ene;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enylmethanol;furan-2,5-dione.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enylmethanol;furan-2,5-dione?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enylmethanol;furan-2,5-dione is C1=CC2CCC1C2.O=C(O)C1CC2C=CC1C2.O=C1C=CC(=O)O1.OCC1CC2C=CC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enylmethanol;furan-2,5-dione?
The InChIKey is OLAHOPOTAOFVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.C8H12O.C7H10.C4H2O3/c9-8(10)7-4-5-1-2-6(7)3-5;9-5-8-4-6-1-2-7(8)3-6;1-2-7-4-3-6(1)5-7;5-3-1-2-4(6)7-3/h1-2,5-7H,3-4H2,(H,9,10);1-2,6-9H,3-5H2;1-2,6-7H,3-5H2;1-2H.
What are the key properties of bicyclo[2.2.1]hept-2-ene;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enylmethanol;furan-2,5-dione?
bicyclo[2.2.1]hept-2-ene;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enylmethanol;furan-2,5-dione has a molecular weight of 454.56 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enylmethanol;furan-2,5-dione is sourced from PubChem (CID 86759191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).