(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one

C14H20O3 — CID 11241838

IUPAC(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one
SMILESC=C(C)[C@@H]1C[C@@H]2C(C)=C[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H20O3/c1-8(2)10-7-12-9(3)6-11(10)13(15)14(12,16-4)17-5/h6,10-12H,1,7H2,2-5H3/t10-,11+,12+/m0/s1
InChIKeyAHNDZBUQWOTSCR-QJPTWQEYSA-N
MW236.31 g/mol
LogP2.33
Rot. Bonds3

About (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one

(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 11241838) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID11241838
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one
SMILESC=C(C)[C@@H]1C[C@@H]2C(C)=C[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H20O3/c1-8(2)10-7-12-9(3)6-11(10)13(15)14(12,16-4)17-5/h6,10-12H,1,7H2,2-5H3/t10-,11+,12+/m0/s1
InChIKeyAHNDZBUQWOTSCR-QJPTWQEYSA-N
XLogP2.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.33
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,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one (CID 11241838) is (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one is C=C(C)[C@@H]1C[C@@H]2C(C)=C[C@H]1C(=O)C2(OC)OC.
What is the InChIKey of (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is AHNDZBUQWOTSCR-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H20O3/c1-8(2)10-7-12-9(3)6-11(10)13(15)14(12,16-4)17-5/h6,10-12H,1,7H2,2-5H3/t10-,11+,12+/m0/s1.
What are the key properties of (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one?
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 11241838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).