(1R,5S)-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

C12H18O2 — CID 7159497

IUPAC(1R,5S)-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCOC1=CC(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C12H18O2/c1-11(2)8-5-6-12(11,3)10(13)7-9(8)14-4/h7-8H,5-6H2,1-4H3/t8-,12+/m1/s1
InChIKeyLCWZVIODSIIJGJ-PELKAZGASA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds1

About (1R,5S)-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

(1R,5S)-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 7159497) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1R,5S)-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID7159497
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1R,5S)-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCOC1=CC(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C12H18O2/c1-11(2)8-5-6-12(11,3)10(13)7-9(8)14-4/h7-8H,5-6H2,1-4H3/t8-,12+/m1/s1
InChIKeyLCWZVIODSIIJGJ-PELKAZGASA-N
XLogP2.54
TPSA26.30 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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 2750836
4-Methoxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 86252818
3-Methoxy-5-pentyl-2-cyclohexen-1-one
CID 3017092
methyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate
CID 15022262
2-Isopropylidene-8-isopropoxy-10-methylspiro[4.5]dec-7-en-6-one
CID 23451695
(1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione
CID 11255928
7a-(2-Methoxy-ethyl)-1-methyl-1,2,3,6,7,7a-hexahydro-inden-5-one
CID 14467503
(3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 51003021
Methyl 4-methoxy-7-methylidene-2-oxo-6-propan-2-ylbicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 134842240
(5R,6R)-8-ethoxy-6-methyl-3-propan-2-ylidenespiro[4.5]dec-8-en-10-one
CID 134905091
methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate
CID 135067707
(1R,6R)-4-methoxy-6,9,9-trimethylbicyclo[4.2.1]non-3-en-2-one
CID 10081797

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (CID 7159497) is (1R,5S)-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is COC1=CC(=O)[C@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of (1R,5S)-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is LCWZVIODSIIJGJ-PELKAZGASA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2)8-5-6-12(11,3)10(13)7-9(8)14-4/h7-8H,5-6H2,1-4H3/t8-,12+/m1/s1.
What are the key properties of (1R,5S)-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 7159497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).