(1R,2S,6S,7S,8R,10R)-4-ethenyl-3,5,9-trioxatetracyclo[5.3.1.02,6.08,10]undecane

C10H12O3 — CID 98541975

IUPAC(1R,2S,6S,7S,8R,10R)-4-ethenyl-3,5,9-trioxatetracyclo[5.3.1.02,6.08,10]undecane
SMILESC=CC1O[C@H]2[C@@H]3C[C@@H]([C@H]4O[C@H]34)[C@@H]2O1
InChIInChI=1S/C10H12O3/c1-2-6-11-7-4-3-5(8(7)12-6)10-9(4)13-10/h2,4-10H,1,3H2/t4-,5+,6?,7-,8-,9+,10+/m0/s1
InChIKeyXCASRRBFHDBWLQ-JHNADROBSA-N
MW180.20 g/mol
LogP0.70
Rot. Bonds1

About (1R,2S,6S,7S,8R,10R)-4-ethenyl-3,5,9-trioxatetracyclo[5.3.1.02,6.08,10]undecane

(1R,2S,6S,7S,8R,10R)-4-ethenyl-3,5,9-trioxatetracyclo[5.3.1.02,6.08,10]undecane (PubChem CID 98541975) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (1R,2S,6S,7S,8R,10R)-4-ethenyl-3,5,9-trioxatetracyclo[5.3.1.02,6.08,10]undecane.

Molecular Properties

Compound Name(1R,2S,6S,7S,8R,10R)-4-ethenyl-3,5,9-trioxatetracyclo[5.3.1.02,6.08,10]undecane
PubChem CID98541975
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(1R,2S,6S,7S,8R,10R)-4-ethenyl-3,5,9-trioxatetracyclo[5.3.1.02,6.08,10]undecane
SMILESC=CC1O[C@H]2[C@@H]3C[C@@H]([C@H]4O[C@H]34)[C@@H]2O1
InChIInChI=1S/C10H12O3/c1-2-6-11-7-4-3-5(8(7)12-6)10-9(4)13-10/h2,4-10H,1,3H2/t4-,5+,6?,7-,8-,9+,10+/m0/s1
InChIKeyXCASRRBFHDBWLQ-JHNADROBSA-N
XLogP0.70
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1R,2S,6S,7S,8R,10R)-4-ethenyl-3,5,9-trioxatetracyclo[5.3.1.02,6.08,10]undecane?
The IUPAC name of (1R,2S,6S,7S,8R,10R)-4-ethenyl-3,5,9-trioxatetracyclo[5.3.1.02,6.08,10]undecane (CID 98541975) is (1R,2S,6S,7S,8R,10R)-4-ethenyl-3,5,9-trioxatetracyclo[5.3.1.02,6.08,10]undecane.
What is the SMILES notation for (1R,2S,6S,7S,8R,10R)-4-ethenyl-3,5,9-trioxatetracyclo[5.3.1.02,6.08,10]undecane?
The canonical SMILES for (1R,2S,6S,7S,8R,10R)-4-ethenyl-3,5,9-trioxatetracyclo[5.3.1.02,6.08,10]undecane is C=CC1O[C@H]2[C@@H]3C[C@@H]([C@H]4O[C@H]34)[C@@H]2O1.
What is the InChIKey of (1R,2S,6S,7S,8R,10R)-4-ethenyl-3,5,9-trioxatetracyclo[5.3.1.02,6.08,10]undecane?
The InChIKey is XCASRRBFHDBWLQ-JHNADROBSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-6-11-7-4-3-5(8(7)12-6)10-9(4)13-10/h2,4-10H,1,3H2/t4-,5+,6?,7-,8-,9+,10+/m0/s1.
What are the key properties of (1R,2S,6S,7S,8R,10R)-4-ethenyl-3,5,9-trioxatetracyclo[5.3.1.02,6.08,10]undecane?
(1R,2S,6S,7S,8R,10R)-4-ethenyl-3,5,9-trioxatetracyclo[5.3.1.02,6.08,10]undecane has a molecular weight of 180.20 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S,8R,10R)-4-ethenyl-3,5,9-trioxatetracyclo[5.3.1.02,6.08,10]undecane is sourced from PubChem (CID 98541975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).