(1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one

C18H20O — CID 14565057

IUPAC(1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESO=C1[C@H](Cc2ccccc2)CC[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C18H20O/c19-18-15(10-12-4-2-1-3-5-12)8-9-16-13-6-7-14(11-13)17(16)18/h1-7,13-17H,8-11H2/t13-,14+,15-,16-,17-/m0/s1
InChIKeyYLBCHLCFUAUVJJ-QEOTZNIISA-N
MW252.36 g/mol
LogP3.65
Rot. Bonds2

About (1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one

(1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one (PubChem CID 14565057) has the molecular formula C18H20O and a molecular weight of 252.36 g/mol. Its IUPAC name is (1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one.

Molecular Properties

Compound Name(1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one
PubChem CID14565057
Molecular FormulaC18H20O
Molecular Weight252.36 g/mol
Exact Mass252.15
IUPAC Name(1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESO=C1[C@H](Cc2ccccc2)CC[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C18H20O/c19-18-15(10-12-4-2-1-3-5-12)8-9-16-13-6-7-14(11-13)17(16)18/h1-7,13-17H,8-11H2/t13-,14+,15-,16-,17-/m0/s1
InChIKeyYLBCHLCFUAUVJJ-QEOTZNIISA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
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,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one?
The IUPAC name of (1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one (CID 14565057) is (1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one.
What is the SMILES notation for (1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one?
The canonical SMILES for (1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one is O=C1[C@H](Cc2ccccc2)CC[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one?
The InChIKey is YLBCHLCFUAUVJJ-QEOTZNIISA-N. The full InChI is InChI=1S/C18H20O/c19-18-15(10-12-4-2-1-3-5-12)8-9-16-13-6-7-14(11-13)17(16)18/h1-7,13-17H,8-11H2/t13-,14+,15-,16-,17-/m0/s1.
What are the key properties of (1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one?
(1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one has a molecular weight of 252.36 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one is sourced from PubChem (CID 14565057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).