(1S,2R,7S,8R)-4-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C14H14O2 — CID 102211789

IUPAC(1S,2R,7S,8R)-4-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESC=CCC1=CC(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H14O2/c1-2-3-10-7-11(15)12-8-4-5-9(6-8)13(12)14(10)16/h2,4-5,7-9,12-13H,1,3,6H2/t8-,9+,12+,13+/m0/s1
InChIKeyXWNRTSJYUJVGBD-HIAZDOBYSA-N
MW214.26 g/mol
LogP2.08
Rot. Bonds2

About (1S,2R,7S,8R)-4-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1S,2R,7S,8R)-4-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 102211789) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is (1S,2R,7S,8R)-4-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1S,2R,7S,8R)-4-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID102211789
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name(1S,2R,7S,8R)-4-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESC=CCC1=CC(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H14O2/c1-2-3-10-7-11(15)12-8-4-5-9(6-8)13(12)14(10)16/h2,4-5,7-9,12-13H,1,3,6H2/t8-,9+,12+,13+/m0/s1
InChIKeyXWNRTSJYUJVGBD-HIAZDOBYSA-N
XLogP2.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-4-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1S,2R,7S,8R)-4-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 102211789) is (1S,2R,7S,8R)-4-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1S,2R,7S,8R)-4-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1S,2R,7S,8R)-4-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is C=CCC1=CC(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,7S,8R)-4-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is XWNRTSJYUJVGBD-HIAZDOBYSA-N. The full InChI is InChI=1S/C14H14O2/c1-2-3-10-7-11(15)12-8-4-5-9(6-8)13(12)14(10)16/h2,4-5,7-9,12-13H,1,3,6H2/t8-,9+,12+,13+/m0/s1.
What are the key properties of (1S,2R,7S,8R)-4-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1S,2R,7S,8R)-4-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 214.26 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-4-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 102211789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).