diethyl 2-[(1S,5R)-6-methylidene-3-oxo-1-bicyclo[3.2.1]octanyl]butanedioate

C17H24O5 — CID 11077709

IUPACdiethyl 2-[(1S,5R)-6-methylidene-3-oxo-1-bicyclo[3.2.1]octanyl]butanedioate
SMILESC=C1C[C@]2(C(CC(=O)OCC)C(=O)OCC)CC(=O)C[C@H]1C2
InChIInChI=1S/C17H24O5/c1-4-21-15(19)7-14(16(20)22-5-2)17-8-11(3)12(9-17)6-13(18)10-17/h12,14H,3-10H2,1-2H3/t12-,14?,17+/m0/s1
InChIKeyKAJMSKDDTBCRNW-WAPNNBGYSA-N
MW308.37 g/mol
LogP2.43
Rot. Bonds6

About diethyl 2-[(1S,5R)-6-methylidene-3-oxo-1-bicyclo[3.2.1]octanyl]butanedioate

diethyl 2-[(1S,5R)-6-methylidene-3-oxo-1-bicyclo[3.2.1]octanyl]butanedioate (PubChem CID 11077709) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is diethyl 2-[(1S,5R)-6-methylidene-3-oxo-1-bicyclo[3.2.1]octanyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S,5R)-6-methylidene-3-oxo-1-bicyclo[3.2.1]octanyl]butanedioate
PubChem CID11077709
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namediethyl 2-[(1S,5R)-6-methylidene-3-oxo-1-bicyclo[3.2.1]octanyl]butanedioate
SMILESC=C1C[C@]2(C(CC(=O)OCC)C(=O)OCC)CC(=O)C[C@H]1C2
InChIInChI=1S/C17H24O5/c1-4-21-15(19)7-14(16(20)22-5-2)17-8-11(3)12(9-17)6-13(18)10-17/h12,14H,3-10H2,1-2H3/t12-,14?,17+/m0/s1
InChIKeyKAJMSKDDTBCRNW-WAPNNBGYSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S)-3-[(1R,2S,5R)-1-formyl-6-methylidene-4-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid
CID 163040058
(1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid
CID 163090633
~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
CID 171854926
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
Ethyl 3-methylidene-10-oxospiro[4.5]decane-2-carboxylate
CID 11128295
Ethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate
CID 11731084
[(1R,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-4-oxo-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate
CID 44127230
[(1S,2S,5R)-2-(2-methoxy-2-oxoethyl)-6-methylidene-1-bicyclo[3.2.1]octanyl]methyl 2,2-dimethylpropanoate
CID 139249589
3-(1-Formyl-6-methylidene-4-oxo-2-bicyclo[3.2.1]octanyl)-1,3-dimethylcyclohexane-1,2-dicarboxylic acid
CID 163040057
3-(1-Formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl)-1,3-dimethylcyclohexane-1,2-dicarboxylic acid
CID 163090632
Bicyclo[3.2.1]octan-4-one-1-carboxylic acid, 6-(6,10-dimethyl-1,5,9-undecatrien-2-yl)-8-methyl-, ethyl ester
CID 5365861
Methyl 6-methylene-3-oxobicyclo[3.2.1]octane-1-carboxylate
CID 13082854

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S,5R)-6-methylidene-3-oxo-1-bicyclo[3.2.1]octanyl]butanedioate?
The IUPAC name of diethyl 2-[(1S,5R)-6-methylidene-3-oxo-1-bicyclo[3.2.1]octanyl]butanedioate (CID 11077709) is diethyl 2-[(1S,5R)-6-methylidene-3-oxo-1-bicyclo[3.2.1]octanyl]butanedioate.
What is the SMILES notation for diethyl 2-[(1S,5R)-6-methylidene-3-oxo-1-bicyclo[3.2.1]octanyl]butanedioate?
The canonical SMILES for diethyl 2-[(1S,5R)-6-methylidene-3-oxo-1-bicyclo[3.2.1]octanyl]butanedioate is C=C1C[C@]2(C(CC(=O)OCC)C(=O)OCC)CC(=O)C[C@H]1C2.
What is the InChIKey of diethyl 2-[(1S,5R)-6-methylidene-3-oxo-1-bicyclo[3.2.1]octanyl]butanedioate?
The InChIKey is KAJMSKDDTBCRNW-WAPNNBGYSA-N. The full InChI is InChI=1S/C17H24O5/c1-4-21-15(19)7-14(16(20)22-5-2)17-8-11(3)12(9-17)6-13(18)10-17/h12,14H,3-10H2,1-2H3/t12-,14?,17+/m0/s1.
What are the key properties of diethyl 2-[(1S,5R)-6-methylidene-3-oxo-1-bicyclo[3.2.1]octanyl]butanedioate?
diethyl 2-[(1S,5R)-6-methylidene-3-oxo-1-bicyclo[3.2.1]octanyl]butanedioate has a molecular weight of 308.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S,5R)-6-methylidene-3-oxo-1-bicyclo[3.2.1]octanyl]butanedioate is sourced from PubChem (CID 11077709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).