(1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane

C13H18O2 — CID 124924565

IUPAC(1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane
SMILESC=CCO[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12
InChIInChI=1S/C13H18O2/c1-2-3-14-10-5-7-4-9(10)12-8(7)6-11-13(12)15-11/h2,7-13H,1,3-6H2/t7-,8-,9-,10-,11-,12+,13+/m1/s1
InChIKeyFBOXKELXQKWVGV-RYUAPSCTSA-N
MW206.28 g/mol
LogP2.00
Rot. Bonds3

About (1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane

(1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane (PubChem CID 124924565) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane.

Molecular Properties

Compound Name(1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane
PubChem CID124924565
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane
SMILESC=CCO[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12
InChIInChI=1S/C13H18O2/c1-2-3-14-10-5-7-4-9(10)12-8(7)6-11-13(12)15-11/h2,7-13H,1,3-6H2/t7-,8-,9-,10-,11-,12+,13+/m1/s1
InChIKeyFBOXKELXQKWVGV-RYUAPSCTSA-N
XLogP2.00
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane?
The IUPAC name of (1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane (CID 124924565) is (1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane.
What is the SMILES notation for (1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane?
The canonical SMILES for (1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane is C=CCO[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12.
What is the InChIKey of (1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane?
The InChIKey is FBOXKELXQKWVGV-RYUAPSCTSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-3-14-10-5-7-4-9(10)12-8(7)6-11-13(12)15-11/h2,7-13H,1,3-6H2/t7-,8-,9-,10-,11-,12+,13+/m1/s1.
What are the key properties of (1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane?
(1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane has a molecular weight of 206.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane is sourced from PubChem (CID 124924565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).