(1S,2S,7R,8S,10E)-10-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane

C12H18O — CID 165360121

IUPAC(1S,2S,7R,8S,10E)-10-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane
SMILESC/C=C1\C[C@@H]2C[C@@H]1[C@H]1OCCC[C@H]21
InChIInChI=1S/C12H18O/c1-2-8-6-9-7-11(8)12-10(9)4-3-5-13-12/h2,9-12H,3-7H2,1H3/b8-2+/t9-,10-,11+,12+/m1/s1
InChIKeyVZVSGKXSGWYONQ-ACOVZVJNSA-N
MW178.27 g/mol
LogP2.77
Rot. Bonds

About (1S,2S,7R,8S,10E)-10-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane

(1S,2S,7R,8S,10E)-10-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane (PubChem CID 165360121) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (1S,2S,7R,8S,10E)-10-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane.

Molecular Properties

Compound Name(1S,2S,7R,8S,10E)-10-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane
PubChem CID165360121
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(1S,2S,7R,8S,10E)-10-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane
SMILESC/C=C1\C[C@@H]2C[C@@H]1[C@H]1OCCC[C@H]21
InChIInChI=1S/C12H18O/c1-2-8-6-9-7-11(8)12-10(9)4-3-5-13-12/h2,9-12H,3-7H2,1H3/b8-2+/t9-,10-,11+,12+/m1/s1
InChIKeyVZVSGKXSGWYONQ-ACOVZVJNSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.77
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,7R,8S,10E)-10-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane?
The IUPAC name of (1S,2S,7R,8S,10E)-10-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane (CID 165360121) is (1S,2S,7R,8S,10E)-10-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane.
What is the SMILES notation for (1S,2S,7R,8S,10E)-10-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane?
The canonical SMILES for (1S,2S,7R,8S,10E)-10-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane is C/C=C1\C[C@@H]2C[C@@H]1[C@H]1OCCC[C@H]21.
What is the InChIKey of (1S,2S,7R,8S,10E)-10-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane?
The InChIKey is VZVSGKXSGWYONQ-ACOVZVJNSA-N. The full InChI is InChI=1S/C12H18O/c1-2-8-6-9-7-11(8)12-10(9)4-3-5-13-12/h2,9-12H,3-7H2,1H3/b8-2+/t9-,10-,11+,12+/m1/s1.
What are the key properties of (1S,2S,7R,8S,10E)-10-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane?
(1S,2S,7R,8S,10E)-10-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane has a molecular weight of 178.27 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,8S,10E)-10-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane is sourced from PubChem (CID 165360121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).