2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane

C11H16O2 — CID 102013660

IUPAC2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane
SMILESC[C@H]1[C@H](C2OCCO2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C11H16O2/c1-7-8-2-3-9(6-8)10(7)11-12-4-5-13-11/h2-3,7-11H,4-6H2,1H3/t7-,8+,9-,10+/m1/s1
InChIKeyZPPKRYFKFQLUIW-RGOKHQFPSA-N
MW180.25 g/mol
LogP1.82
Rot. Bonds1

About 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane

2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane (PubChem CID 102013660) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane
PubChem CID102013660
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane
SMILESC[C@H]1[C@H](C2OCCO2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C11H16O2/c1-7-8-2-3-9(6-8)10(7)11-12-4-5-13-11/h2-3,7-11H,4-6H2,1H3/t7-,8+,9-,10+/m1/s1
InChIKeyZPPKRYFKFQLUIW-RGOKHQFPSA-N
XLogP1.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.82
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[2.2.1]hept-5-enyl]-1,3-dioxolane?
The IUPAC name of 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane (CID 102013660) is 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane.
What is the SMILES notation for 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane?
The canonical SMILES for 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane is C[C@H]1[C@H](C2OCCO2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane?
The InChIKey is ZPPKRYFKFQLUIW-RGOKHQFPSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-8-2-3-9(6-8)10(7)11-12-4-5-13-11/h2-3,7-11H,4-6H2,1H3/t7-,8+,9-,10+/m1/s1.
What are the key properties of 2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane?
2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane has a molecular weight of 180.25 g/mol, XLogP of 1.82, 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[2.2.1]hept-5-enyl]-1,3-dioxolane is sourced from PubChem (CID 102013660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).