(1R,2R,3R,6R,7S,8S)-4-ethenylpentacyclo[4.3.0.02,4.03,8.05,7]nonane

C11H12 — CID 124834846

IUPAC(1R,2R,3R,6R,7S,8S)-4-ethenylpentacyclo[4.3.0.02,4.03,8.05,7]nonane
SMILESC=CC12C3[C@@H]4[C@H]5C[C@@H]([C@H]34)[C@@H]1[C@@H]52
InChIInChI=1S/C11H12/c1-2-11-8-4-3-5(9(8)11)7-6(4)10(7)11/h2,4-10H,1,3H2/t4-,5+,6-,7+,8-,9-,10?,11?/m1/s1
InChIKeyAECNVNHSMYWLCL-QTISTPSASA-N
MW144.22 g/mol
LogP1.93
Rot. Bonds1

About (1R,2R,3R,6R,7S,8S)-4-ethenylpentacyclo[4.3.0.02,4.03,8.05,7]nonane

(1R,2R,3R,6R,7S,8S)-4-ethenylpentacyclo[4.3.0.02,4.03,8.05,7]nonane (PubChem CID 124834846) has the molecular formula C11H12 and a molecular weight of 144.22 g/mol. Its IUPAC name is (1R,2R,3R,6R,7S,8S)-4-ethenylpentacyclo[4.3.0.02,4.03,8.05,7]nonane.

Molecular Properties

Compound Name(1R,2R,3R,6R,7S,8S)-4-ethenylpentacyclo[4.3.0.02,4.03,8.05,7]nonane
PubChem CID124834846
Molecular FormulaC11H12
Molecular Weight144.22 g/mol
Exact Mass144.09
IUPAC Name(1R,2R,3R,6R,7S,8S)-4-ethenylpentacyclo[4.3.0.02,4.03,8.05,7]nonane
SMILESC=CC12C3[C@@H]4[C@H]5C[C@@H]([C@H]34)[C@@H]1[C@@H]52
InChIInChI=1S/C11H12/c1-2-11-8-4-3-5(9(8)11)7-6(4)10(7)11/h2,4-10H,1,3H2/t4-,5+,6-,7+,8-,9-,10?,11?/m1/s1
InChIKeyAECNVNHSMYWLCL-QTISTPSASA-N
XLogP1.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (1R,2R,3R,6R,7S,8S)-4-ethenylpentacyclo[4.3.0.02,4.03,8.05,7]nonane?
The IUPAC name of (1R,2R,3R,6R,7S,8S)-4-ethenylpentacyclo[4.3.0.02,4.03,8.05,7]nonane (CID 124834846) is (1R,2R,3R,6R,7S,8S)-4-ethenylpentacyclo[4.3.0.02,4.03,8.05,7]nonane.
What is the SMILES notation for (1R,2R,3R,6R,7S,8S)-4-ethenylpentacyclo[4.3.0.02,4.03,8.05,7]nonane?
The canonical SMILES for (1R,2R,3R,6R,7S,8S)-4-ethenylpentacyclo[4.3.0.02,4.03,8.05,7]nonane is C=CC12C3[C@@H]4[C@H]5C[C@@H]([C@H]34)[C@@H]1[C@@H]52.
What is the InChIKey of (1R,2R,3R,6R,7S,8S)-4-ethenylpentacyclo[4.3.0.02,4.03,8.05,7]nonane?
The InChIKey is AECNVNHSMYWLCL-QTISTPSASA-N. The full InChI is InChI=1S/C11H12/c1-2-11-8-4-3-5(9(8)11)7-6(4)10(7)11/h2,4-10H,1,3H2/t4-,5+,6-,7+,8-,9-,10?,11?/m1/s1.
What are the key properties of (1R,2R,3R,6R,7S,8S)-4-ethenylpentacyclo[4.3.0.02,4.03,8.05,7]nonane?
(1R,2R,3R,6R,7S,8S)-4-ethenylpentacyclo[4.3.0.02,4.03,8.05,7]nonane has a molecular weight of 144.22 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6R,7S,8S)-4-ethenylpentacyclo[4.3.0.02,4.03,8.05,7]nonane is sourced from PubChem (CID 124834846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).