(1S,3R,4S,7S,12R)-3-ethenyl-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene

C13H16O — CID 155929906

IUPAC(1S,3R,4S,7S,12R)-3-ethenyl-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene
SMILESC=C[C@H]1C[C@H]2C=CCO[C@H]3C=C[C@@H]1[C@@H]23
InChIInChI=1S/C13H16O/c1-2-9-8-10-4-3-7-14-12-6-5-11(9)13(10)12/h2-6,9-13H,1,7-8H2/t9-,10+,11-,12-,13+/m0/s1
InChIKeyWFZLUXDDGWONCC-FPYNETTCSA-N
MW188.27 g/mol
LogP2.57
Rot. Bonds1

About (1S,3R,4S,7S,12R)-3-ethenyl-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene

(1S,3R,4S,7S,12R)-3-ethenyl-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene (PubChem CID 155929906) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (1S,3R,4S,7S,12R)-3-ethenyl-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene.

Molecular Properties

Compound Name(1S,3R,4S,7S,12R)-3-ethenyl-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene
PubChem CID155929906
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(1S,3R,4S,7S,12R)-3-ethenyl-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene
SMILESC=C[C@H]1C[C@H]2C=CCO[C@H]3C=C[C@@H]1[C@@H]23
InChIInChI=1S/C13H16O/c1-2-9-8-10-4-3-7-14-12-6-5-11(9)13(10)12/h2-6,9-13H,1,7-8H2/t9-,10+,11-,12-,13+/m0/s1
InChIKeyWFZLUXDDGWONCC-FPYNETTCSA-N
XLogP2.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.57
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,3R,4S,7S,12R)-3-ethenyl-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene?
The IUPAC name of (1S,3R,4S,7S,12R)-3-ethenyl-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene (CID 155929906) is (1S,3R,4S,7S,12R)-3-ethenyl-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene.
What is the SMILES notation for (1S,3R,4S,7S,12R)-3-ethenyl-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene?
The canonical SMILES for (1S,3R,4S,7S,12R)-3-ethenyl-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene is C=C[C@H]1C[C@H]2C=CCO[C@H]3C=C[C@@H]1[C@@H]23.
What is the InChIKey of (1S,3R,4S,7S,12R)-3-ethenyl-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene?
The InChIKey is WFZLUXDDGWONCC-FPYNETTCSA-N. The full InChI is InChI=1S/C13H16O/c1-2-9-8-10-4-3-7-14-12-6-5-11(9)13(10)12/h2-6,9-13H,1,7-8H2/t9-,10+,11-,12-,13+/m0/s1.
What are the key properties of (1S,3R,4S,7S,12R)-3-ethenyl-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene?
(1S,3R,4S,7S,12R)-3-ethenyl-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene has a molecular weight of 188.27 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,7S,12R)-3-ethenyl-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene is sourced from PubChem (CID 155929906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).