(1S,2S,5R,6R,7R)-5-methoxytricyclo[5.4.0.02,6]undec-3-ene

C12H18O — CID 25146734

IUPAC(1S,2S,5R,6R,7R)-5-methoxytricyclo[5.4.0.02,6]undec-3-ene
SMILESCO[C@@H]1C=C[C@H]2[C@H]3CCCC[C@H]3[C@H]21
InChIInChI=1S/C12H18O/c1-13-11-7-6-10-8-4-2-3-5-9(8)12(10)11/h6-12H,2-5H2,1H3/t8-,9+,10-,11+,12+/m0/s1
InChIKeyDRDCVWLQNQYJGS-RNWYCLNJSA-N
MW178.27 g/mol
LogP2.62
Rot. Bonds1

About (1S,2S,5R,6R,7R)-5-methoxytricyclo[5.4.0.02,6]undec-3-ene

(1S,2S,5R,6R,7R)-5-methoxytricyclo[5.4.0.02,6]undec-3-ene (PubChem CID 25146734) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (1S,2S,5R,6R,7R)-5-methoxytricyclo[5.4.0.02,6]undec-3-ene.

Molecular Properties

Compound Name(1S,2S,5R,6R,7R)-5-methoxytricyclo[5.4.0.02,6]undec-3-ene
PubChem CID25146734
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(1S,2S,5R,6R,7R)-5-methoxytricyclo[5.4.0.02,6]undec-3-ene
SMILESCO[C@@H]1C=C[C@H]2[C@H]3CCCC[C@H]3[C@H]21
InChIInChI=1S/C12H18O/c1-13-11-7-6-10-8-4-2-3-5-9(8)12(10)11/h6-12H,2-5H2,1H3/t8-,9+,10-,11+,12+/m0/s1
InChIKeyDRDCVWLQNQYJGS-RNWYCLNJSA-N
XLogP2.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.62
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,5R,6R,7R)-5-methoxytricyclo[5.4.0.02,6]undec-3-ene?
The IUPAC name of (1S,2S,5R,6R,7R)-5-methoxytricyclo[5.4.0.02,6]undec-3-ene (CID 25146734) is (1S,2S,5R,6R,7R)-5-methoxytricyclo[5.4.0.02,6]undec-3-ene.
What is the SMILES notation for (1S,2S,5R,6R,7R)-5-methoxytricyclo[5.4.0.02,6]undec-3-ene?
The canonical SMILES for (1S,2S,5R,6R,7R)-5-methoxytricyclo[5.4.0.02,6]undec-3-ene is CO[C@@H]1C=C[C@H]2[C@H]3CCCC[C@H]3[C@H]21.
What is the InChIKey of (1S,2S,5R,6R,7R)-5-methoxytricyclo[5.4.0.02,6]undec-3-ene?
The InChIKey is DRDCVWLQNQYJGS-RNWYCLNJSA-N. The full InChI is InChI=1S/C12H18O/c1-13-11-7-6-10-8-4-2-3-5-9(8)12(10)11/h6-12H,2-5H2,1H3/t8-,9+,10-,11+,12+/m0/s1.
What are the key properties of (1S,2S,5R,6R,7R)-5-methoxytricyclo[5.4.0.02,6]undec-3-ene?
(1S,2S,5R,6R,7R)-5-methoxytricyclo[5.4.0.02,6]undec-3-ene has a molecular weight of 178.27 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,7R)-5-methoxytricyclo[5.4.0.02,6]undec-3-ene is sourced from PubChem (CID 25146734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).