[(1S,2S,5R,6S)-7-tricyclo[4.2.2.02,5]deca-3,7,9-trienyl]methanol

C11H12O — CID 100895470

IUPAC[(1S,2S,5R,6S)-7-tricyclo[4.2.2.02,5]deca-3,7,9-trienyl]methanol
SMILESOCC1=C[C@H]2C=C[C@H]1[C@@H]1C=C[C@@H]21
InChIInChI=1S/C11H12O/c12-6-8-5-7-1-2-10(8)11-4-3-9(7)11/h1-5,7,9-12H,6H2/t7-,9+,10-,11-/m1/s1
InChIKeyUQYFYDTWFAPFIG-APHKKCJPSA-N
MW160.22 g/mol
LogP1.52
Rot. Bonds1

About [(1S,2S,5R,6S)-7-tricyclo[4.2.2.02,5]deca-3,7,9-trienyl]methanol

[(1S,2S,5R,6S)-7-tricyclo[4.2.2.02,5]deca-3,7,9-trienyl]methanol (PubChem CID 100895470) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is [(1S,2S,5R,6S)-7-tricyclo[4.2.2.02,5]deca-3,7,9-trienyl]methanol.

Molecular Properties

Compound Name[(1S,2S,5R,6S)-7-tricyclo[4.2.2.02,5]deca-3,7,9-trienyl]methanol
PubChem CID100895470
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name[(1S,2S,5R,6S)-7-tricyclo[4.2.2.02,5]deca-3,7,9-trienyl]methanol
SMILESOCC1=C[C@H]2C=C[C@H]1[C@@H]1C=C[C@@H]21
InChIInChI=1S/C11H12O/c12-6-8-5-7-1-2-10(8)11-4-3-9(7)11/h1-5,7,9-12H,6H2/t7-,9+,10-,11-/m1/s1
InChIKeyUQYFYDTWFAPFIG-APHKKCJPSA-N
XLogP1.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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,2S,5R,6S)-7-tricyclo[4.2.2.02,5]deca-3,7,9-trienyl]methanol?
The IUPAC name of [(1S,2S,5R,6S)-7-tricyclo[4.2.2.02,5]deca-3,7,9-trienyl]methanol (CID 100895470) is [(1S,2S,5R,6S)-7-tricyclo[4.2.2.02,5]deca-3,7,9-trienyl]methanol.
What is the SMILES notation for [(1S,2S,5R,6S)-7-tricyclo[4.2.2.02,5]deca-3,7,9-trienyl]methanol?
The canonical SMILES for [(1S,2S,5R,6S)-7-tricyclo[4.2.2.02,5]deca-3,7,9-trienyl]methanol is OCC1=C[C@H]2C=C[C@H]1[C@@H]1C=C[C@@H]21.
What is the InChIKey of [(1S,2S,5R,6S)-7-tricyclo[4.2.2.02,5]deca-3,7,9-trienyl]methanol?
The InChIKey is UQYFYDTWFAPFIG-APHKKCJPSA-N. The full InChI is InChI=1S/C11H12O/c12-6-8-5-7-1-2-10(8)11-4-3-9(7)11/h1-5,7,9-12H,6H2/t7-,9+,10-,11-/m1/s1.
What are the key properties of [(1S,2S,5R,6S)-7-tricyclo[4.2.2.02,5]deca-3,7,9-trienyl]methanol?
[(1S,2S,5R,6S)-7-tricyclo[4.2.2.02,5]deca-3,7,9-trienyl]methanol has a molecular weight of 160.22 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,6S)-7-tricyclo[4.2.2.02,5]deca-3,7,9-trienyl]methanol is sourced from PubChem (CID 100895470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).