2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane

C12H18O2 — CID 101236571

IUPAC2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane
SMILESC[C@H]1[C@H](C2OCCO2)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C12H18O2/c1-8-9-2-4-10(5-3-9)11(8)12-13-6-7-14-12/h2,4,8-12H,3,5-7H2,1H3/t8-,9+,10-,11+/m1/s1
InChIKeyQYULLKBJHCRXQP-YTWAJWBKSA-N
MW194.27 g/mol
LogP2.21
Rot. Bonds1

About 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane

2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane (PubChem CID 101236571) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane
PubChem CID101236571
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane
SMILESC[C@H]1[C@H](C2OCCO2)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C12H18O2/c1-8-9-2-4-10(5-3-9)11(8)12-13-6-7-14-12/h2,4,8-12H,3,5-7H2,1H3/t8-,9+,10-,11+/m1/s1
InChIKeyQYULLKBJHCRXQP-YTWAJWBKSA-N
XLogP2.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane?
The IUPAC name of 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane (CID 101236571) is 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane.
What is the SMILES notation for 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane?
The canonical SMILES for 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane is C[C@H]1[C@H](C2OCCO2)[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane?
The InChIKey is QYULLKBJHCRXQP-YTWAJWBKSA-N. The full InChI is InChI=1S/C12H18O2/c1-8-9-2-4-10(5-3-9)11(8)12-13-6-7-14-12/h2,4,8-12H,3,5-7H2,1H3/t8-,9+,10-,11+/m1/s1.
What are the key properties of 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane?
2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane has a molecular weight of 194.27 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane is sourced from PubChem (CID 101236571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).