methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate

C15H22O3 — CID 135067707

IUPACmethyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate
SMILESCOC(=O)CCC(C)[C@]12C=C(C)C(=O)[C@H](CC1)C2
InChIInChI=1S/C15H22O3/c1-10-8-15(7-6-12(9-15)14(10)17)11(2)4-5-13(16)18-3/h8,11-12H,4-7,9H2,1-3H3/t11?,12-,15+/m1/s1
InChIKeyCQGJBIHUIVFJBP-ZCADOIRISA-N
MW250.34 g/mol
LogP2.89
Rot. Bonds4

About methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate

methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate (PubChem CID 135067707) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate.

Molecular Properties

Compound Namemethyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate
PubChem CID135067707
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate
SMILESCOC(=O)CCC(C)[C@]12C=C(C)C(=O)[C@H](CC1)C2
InChIInChI=1S/C15H22O3/c1-10-8-15(7-6-12(9-15)14(10)17)11(2)4-5-13(16)18-3/h8,11-12H,4-7,9H2,1-3H3/t11?,12-,15+/m1/s1
InChIKeyCQGJBIHUIVFJBP-ZCADOIRISA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate with MolForge

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Related Compounds

Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
8-Acetoxy-4-acoren-3-one
CID 85288994
(1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 155548236
2-Acetoxyacorenone
CID 10850234
11,12-Didehydrospironostoic acid
CID 168010313
Spironostoic acid
CID 168010361
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
(1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid
CID 127038555
(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127041223
ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127042638
[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl] 3-methylbutanoate
CID 137639622
methyl 8-[(1R,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
CID 14037068

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate?
The IUPAC name of methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate (CID 135067707) is methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate.
What is the SMILES notation for methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate?
The canonical SMILES for methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate is COC(=O)CCC(C)[C@]12C=C(C)C(=O)[C@H](CC1)C2.
What is the InChIKey of methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate?
The InChIKey is CQGJBIHUIVFJBP-ZCADOIRISA-N. The full InChI is InChI=1S/C15H22O3/c1-10-8-15(7-6-12(9-15)14(10)17)11(2)4-5-13(16)18-3/h8,11-12H,4-7,9H2,1-3H3/t11?,12-,15+/m1/s1.
What are the key properties of methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate?
methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate has a molecular weight of 250.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate is sourced from PubChem (CID 135067707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).