(1S,3R,4R,7R,8R)-3-methoxy-8-(methoxymethyl)-3,5,7-trimethylbicyclo[2.2.2]oct-5-en-2-one

C14H22O3 — CID 23651050

IUPAC(1S,3R,4R,7R,8R)-3-methoxy-8-(methoxymethyl)-3,5,7-trimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCOC[C@@H]1[C@@H](C)[C@H]2C=C(C)[C@@H]1[C@@](C)(OC)C2=O
InChIInChI=1S/C14H22O3/c1-8-6-10-9(2)11(7-16-4)12(8)14(3,17-5)13(10)15/h6,9-12H,7H2,1-5H3/t9-,10+,11+,12-,14+/m0/s1
InChIKeyIRTXUQVZQZJAAL-ILOGHGLZSA-N
MW238.33 g/mol
LogP2.07
Rot. Bonds3

About (1S,3R,4R,7R,8R)-3-methoxy-8-(methoxymethyl)-3,5,7-trimethylbicyclo[2.2.2]oct-5-en-2-one

(1S,3R,4R,7R,8R)-3-methoxy-8-(methoxymethyl)-3,5,7-trimethylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 23651050) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1S,3R,4R,7R,8R)-3-methoxy-8-(methoxymethyl)-3,5,7-trimethylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,3R,4R,7R,8R)-3-methoxy-8-(methoxymethyl)-3,5,7-trimethylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID23651050
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1S,3R,4R,7R,8R)-3-methoxy-8-(methoxymethyl)-3,5,7-trimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCOC[C@@H]1[C@@H](C)[C@H]2C=C(C)[C@@H]1[C@@](C)(OC)C2=O
InChIInChI=1S/C14H22O3/c1-8-6-10-9(2)11(7-16-4)12(8)14(3,17-5)13(10)15/h6,9-12H,7H2,1-5H3/t9-,10+,11+,12-,14+/m0/s1
InChIKeyIRTXUQVZQZJAAL-ILOGHGLZSA-N
XLogP2.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S,3R,4R,7R,8R)-3-methoxy-8-(methoxymethyl)-3,5,7-trimethylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,3R,4R,7R,8R)-3-methoxy-8-(methoxymethyl)-3,5,7-trimethylbicyclo[2.2.2]oct-5-en-2-one (CID 23651050) is (1S,3R,4R,7R,8R)-3-methoxy-8-(methoxymethyl)-3,5,7-trimethylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,3R,4R,7R,8R)-3-methoxy-8-(methoxymethyl)-3,5,7-trimethylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,3R,4R,7R,8R)-3-methoxy-8-(methoxymethyl)-3,5,7-trimethylbicyclo[2.2.2]oct-5-en-2-one is COC[C@@H]1[C@@H](C)[C@H]2C=C(C)[C@@H]1[C@@](C)(OC)C2=O.
What is the InChIKey of (1S,3R,4R,7R,8R)-3-methoxy-8-(methoxymethyl)-3,5,7-trimethylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is IRTXUQVZQZJAAL-ILOGHGLZSA-N. The full InChI is InChI=1S/C14H22O3/c1-8-6-10-9(2)11(7-16-4)12(8)14(3,17-5)13(10)15/h6,9-12H,7H2,1-5H3/t9-,10+,11+,12-,14+/m0/s1.
What are the key properties of (1S,3R,4R,7R,8R)-3-methoxy-8-(methoxymethyl)-3,5,7-trimethylbicyclo[2.2.2]oct-5-en-2-one?
(1S,3R,4R,7R,8R)-3-methoxy-8-(methoxymethyl)-3,5,7-trimethylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7R,8R)-3-methoxy-8-(methoxymethyl)-3,5,7-trimethylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 23651050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).