(1R,4S,7S)-7-(2,2-dimethoxyethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one

C12H18O3 — CID 10798507

IUPAC(1R,4S,7S)-7-(2,2-dimethoxyethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one
SMILESCOC(C[C@H]1[C@@H]2C=C[C@@]1(C)C(=O)C2)OC
InChIInChI=1S/C12H18O3/c1-12-5-4-8(6-10(12)13)9(12)7-11(14-2)15-3/h4-5,8-9,11H,6-7H2,1-3H3/t8-,9+,12-/m1/s1
InChIKeyFFFFMRBLUPCYDY-VDDIYKPWSA-N
MW210.27 g/mol
LogP1.78
Rot. Bonds4

About (1R,4S,7S)-7-(2,2-dimethoxyethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one

(1R,4S,7S)-7-(2,2-dimethoxyethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one (PubChem CID 10798507) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1R,4S,7S)-7-(2,2-dimethoxyethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name(1R,4S,7S)-7-(2,2-dimethoxyethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one
PubChem CID10798507
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1R,4S,7S)-7-(2,2-dimethoxyethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one
SMILESCOC(C[C@H]1[C@@H]2C=C[C@@]1(C)C(=O)C2)OC
InChIInChI=1S/C12H18O3/c1-12-5-4-8(6-10(12)13)9(12)7-11(14-2)15-3/h4-5,8-9,11H,6-7H2,1-3H3/t8-,9+,12-/m1/s1
InChIKeyFFFFMRBLUPCYDY-VDDIYKPWSA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S)-7-(2,2-dimethoxyethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of (1R,4S,7S)-7-(2,2-dimethoxyethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one (CID 10798507) is (1R,4S,7S)-7-(2,2-dimethoxyethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for (1R,4S,7S)-7-(2,2-dimethoxyethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for (1R,4S,7S)-7-(2,2-dimethoxyethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one is COC(C[C@H]1[C@@H]2C=C[C@@]1(C)C(=O)C2)OC.
What is the InChIKey of (1R,4S,7S)-7-(2,2-dimethoxyethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is FFFFMRBLUPCYDY-VDDIYKPWSA-N. The full InChI is InChI=1S/C12H18O3/c1-12-5-4-8(6-10(12)13)9(12)7-11(14-2)15-3/h4-5,8-9,11H,6-7H2,1-3H3/t8-,9+,12-/m1/s1.
What are the key properties of (1R,4S,7S)-7-(2,2-dimethoxyethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one?
(1R,4S,7S)-7-(2,2-dimethoxyethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 210.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S)-7-(2,2-dimethoxyethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 10798507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).