(1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one

C14H20O2 — CID 45097676

IUPAC(1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
SMILESC=CC[C@@H]1C(=O)[C@]2(C)C=C[C@H]1[C@](C)(OC)C2
InChIInChI=1S/C14H20O2/c1-5-6-10-11-7-8-13(2,12(10)15)9-14(11,3)16-4/h5,7-8,10-11H,1,6,9H2,2-4H3/t10-,11+,13+,14+/m0/s1
InChIKeyCILJZCQHBLSLRG-OIMNJJJWSA-N
MW220.31 g/mol
LogP2.75
Rot. Bonds3

About (1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one

(1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 45097676) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID45097676
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
SMILESC=CC[C@@H]1C(=O)[C@]2(C)C=C[C@H]1[C@](C)(OC)C2
InChIInChI=1S/C14H20O2/c1-5-6-10-11-7-8-13(2,12(10)15)9-14(11,3)16-4/h5,7-8,10-11H,1,6,9H2,2-4H3/t10-,11+,13+,14+/m0/s1
InChIKeyCILJZCQHBLSLRG-OIMNJJJWSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one with MolForge

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Related Compounds

(1S,3R,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
CID 11106200
(4R,5S)-4-hydroxy-5-prop-2-enylcyclopent-2-en-1-one
CID 58012719
1-methyl-3,4-bis(prop-2-enyl)pyrrolidine-2,5-dione
CID 155096687
1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one
CID 123772845
(1S,4R,8R)-2-(3,5-dimethylphenyl)-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene
CID 102515634
4-tert-butyl-5-prop-2-enylcyclopent-2-en-1-one
CID 130030323
5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one
CID 14400674
(4R)-4-ethenyl-2,2-dimethoxyspiro[4.5]deca-6,9-dien-8-one
CID 102052605
2-prop-2-enylcyclopent-4-ene-1,3-dione
CID 12877518
3,3-dimethyl-5-prop-2-enylcyclohexan-1-one
CID 130030499
(1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one
CID 11427266
2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one
CID 10911393

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one (CID 45097676) is (1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one is C=CC[C@@H]1C(=O)[C@]2(C)C=C[C@H]1[C@](C)(OC)C2.
What is the InChIKey of (1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is CILJZCQHBLSLRG-OIMNJJJWSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-6-10-11-7-8-13(2,12(10)15)9-14(11,3)16-4/h5,7-8,10-11H,1,6,9H2,2-4H3/t10-,11+,13+,14+/m0/s1.
What are the key properties of (1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
(1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 220.31 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 45097676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).