(1R,2S,6R,7S,9S)-9-phenoxytricyclo[5.2.1.02,6]dec-3-ene

C16H18O — CID 98143097

IUPAC(1R,2S,6R,7S,9S)-9-phenoxytricyclo[5.2.1.02,6]dec-3-ene
SMILESC1=C[C@H]2[C@H](C1)[C@H]1C[C@H]2[C@@H](Oc2ccccc2)C1
InChIInChI=1S/C16H18O/c1-2-5-12(6-3-1)17-16-10-11-9-15(16)14-8-4-7-13(11)14/h1-6,8,11,13-16H,7,9-10H2/t11-,13+,14-,15+,16-/m0/s1
InChIKeyPFSAZSMSKWJZEL-HSZNGYFJSA-N
MW226.32 g/mol
LogP3.67
Rot. Bonds2

About (1R,2S,6R,7S,9S)-9-phenoxytricyclo[5.2.1.02,6]dec-3-ene

(1R,2S,6R,7S,9S)-9-phenoxytricyclo[5.2.1.02,6]dec-3-ene (PubChem CID 98143097) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is (1R,2S,6R,7S,9S)-9-phenoxytricyclo[5.2.1.02,6]dec-3-ene.

Molecular Properties

Compound Name(1R,2S,6R,7S,9S)-9-phenoxytricyclo[5.2.1.02,6]dec-3-ene
PubChem CID98143097
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name(1R,2S,6R,7S,9S)-9-phenoxytricyclo[5.2.1.02,6]dec-3-ene
SMILESC1=C[C@H]2[C@H](C1)[C@H]1C[C@H]2[C@@H](Oc2ccccc2)C1
InChIInChI=1S/C16H18O/c1-2-5-12(6-3-1)17-16-10-11-9-15(16)14-8-4-7-13(11)14/h1-6,8,11,13-16H,7,9-10H2/t11-,13+,14-,15+,16-/m0/s1
InChIKeyPFSAZSMSKWJZEL-HSZNGYFJSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.67
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 (1R,2S,6R,7S,9S)-9-phenoxytricyclo[5.2.1.02,6]dec-3-ene?
The IUPAC name of (1R,2S,6R,7S,9S)-9-phenoxytricyclo[5.2.1.02,6]dec-3-ene (CID 98143097) is (1R,2S,6R,7S,9S)-9-phenoxytricyclo[5.2.1.02,6]dec-3-ene.
What is the SMILES notation for (1R,2S,6R,7S,9S)-9-phenoxytricyclo[5.2.1.02,6]dec-3-ene?
The canonical SMILES for (1R,2S,6R,7S,9S)-9-phenoxytricyclo[5.2.1.02,6]dec-3-ene is C1=C[C@H]2[C@H](C1)[C@H]1C[C@H]2[C@@H](Oc2ccccc2)C1.
What is the InChIKey of (1R,2S,6R,7S,9S)-9-phenoxytricyclo[5.2.1.02,6]dec-3-ene?
The InChIKey is PFSAZSMSKWJZEL-HSZNGYFJSA-N. The full InChI is InChI=1S/C16H18O/c1-2-5-12(6-3-1)17-16-10-11-9-15(16)14-8-4-7-13(11)14/h1-6,8,11,13-16H,7,9-10H2/t11-,13+,14-,15+,16-/m0/s1.
What are the key properties of (1R,2S,6R,7S,9S)-9-phenoxytricyclo[5.2.1.02,6]dec-3-ene?
(1R,2S,6R,7S,9S)-9-phenoxytricyclo[5.2.1.02,6]dec-3-ene has a molecular weight of 226.32 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,9S)-9-phenoxytricyclo[5.2.1.02,6]dec-3-ene is sourced from PubChem (CID 98143097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).