[(1S,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate

C18H28O4 — CID 139249589

IUPAC[(1S,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate
SMILESC=C1C[C@@]2(COC(=O)C(C)(C)C)C[C@H]1CC[C@H]2CC(=O)OC
InChIInChI=1S/C18H28O4/c1-12-9-18(11-22-16(20)17(2,3)4)10-13(12)6-7-14(18)8-15(19)21-5/h13-14H,1,6-11H2,2-5H3/t13-,14+,18+/m1/s1
InChIKeyODMLFINNABQIRB-GLJUWKHASA-N
MW308.42 g/mol
LogP3.50
Rot. Bonds4

About [(1S,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate

[(1S,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate (PubChem CID 139249589) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is [(1S,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate
PubChem CID139249589
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name[(1S,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate
SMILESC=C1C[C@@]2(COC(=O)C(C)(C)C)C[C@H]1CC[C@H]2CC(=O)OC
InChIInChI=1S/C18H28O4/c1-12-9-18(11-22-16(20)17(2,3)4)10-13(12)6-7-14(18)8-15(19)21-5/h13-14H,1,6-11H2,2-5H3/t13-,14+,18+/m1/s1
InChIKeyODMLFINNABQIRB-GLJUWKHASA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Prehelminthosporolactone
CID 14165716
3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate
CID 10710698
[(1R,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-4-oxo-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate
CID 44127230
[(1R,2S,4S)-2-(2-methoxy-2-oxoethyl)-5-methylidene-1-bicyclo[2.2.2]octanyl]methyl 2,2-dimethylpropanoate
CID 44127433
methyl (1S)-5-methylidene-2'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 134875429
methyl (1S,3aS,8aR)-5-methylidene-2'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 135077558
ethyl (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate
CID 155929216
1-Methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one
CID 14165715
ethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate
CID 67078078
Ethyl 4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate
CID 67078080
Ethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate
CID 141038207
ethyl (1S,5S,6E)-5-methyl-6-(tributylstannylmethylidene)bicyclo[3.2.1]octane-1-carboxylate
CID 9983325

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate (CID 139249589) is [(1S,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate is C=C1C[C@@]2(COC(=O)C(C)(C)C)C[C@H]1CC[C@H]2CC(=O)OC.
What is the InChIKey of [(1S,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate?
The InChIKey is ODMLFINNABQIRB-GLJUWKHASA-N. The full InChI is InChI=1S/C18H28O4/c1-12-9-18(11-22-16(20)17(2,3)4)10-13(12)6-7-14(18)8-15(19)21-5/h13-14H,1,6-11H2,2-5H3/t13-,14+,18+/m1/s1.
What are the key properties of [(1S,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate?
[(1S,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate has a molecular weight of 308.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 139249589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).