(1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one

C13H18O2 — CID 11030999

IUPAC(1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
SMILESC=CC[C@]1(C)C(=O)[C@@]2(OC)C=C[C@@H]1CC2
InChIInChI=1S/C13H18O2/c1-4-7-12(2)10-5-8-13(15-3,9-6-10)11(12)14/h4-5,8,10H,1,6-7,9H2,2-3H3/t10-,12+,13-/m1/s1
InChIKeyJRFCYHADWHQURY-KGYLQXTDSA-N
MW206.28 g/mol
LogP2.50
Rot. Bonds3

About (1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one

(1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 11030999) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID11030999
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
SMILESC=CC[C@]1(C)C(=O)[C@@]2(OC)C=C[C@@H]1CC2
InChIInChI=1S/C13H18O2/c1-4-7-12(2)10-5-8-13(15-3,9-6-10)11(12)14/h4-5,8,10H,1,6-7,9H2,2-3H3/t10-,12+,13-/m1/s1
InChIKeyJRFCYHADWHQURY-KGYLQXTDSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one with MolForge

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Related Compounds

1-Methoxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 377227
1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone
CID 117251
(1S,4S,8R)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 10487616
(1S,4S,8S)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 10678938
1-Methoxy-4-methylbicyclo[2.2.2]oct-5-en-2-one
CID 12614041
8-Methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 15628274
Bicyclo[2.2.2]oct-5-en-2-one, 1-methoxy-4-(2-methoxyethyl)-
CID 579769
1-Methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 12614044
7-Methoxytricyclo[5.2.2.01,5]undec-5-en-8-one
CID 14270735
3-(Cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587091
Cyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one
CID 174733602
(1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
CID 10058817

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one (CID 11030999) is (1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one is C=CC[C@]1(C)C(=O)[C@@]2(OC)C=C[C@@H]1CC2.
What is the InChIKey of (1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is JRFCYHADWHQURY-KGYLQXTDSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-7-12(2)10-5-8-13(15-3,9-6-10)11(12)14/h4-5,8,10H,1,6-7,9H2,2-3H3/t10-,12+,13-/m1/s1.
What are the key properties of (1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
(1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 11030999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).