methyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate

C17H20O4 — CID 102515850

IUPACmethyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate
SMILESCOC(=O)CC[C@@]12C=C[C@@H](C1)[C@@H]1C(=O)C(C)=CC(=O)[C@@]12C
InChIInChI=1S/C17H20O4/c1-10-8-12(18)16(2)14(15(10)20)11-4-6-17(16,9-11)7-5-13(19)21-3/h4,6,8,11,14H,5,7,9H2,1-3H3/t11-,14+,16-,17-/m0/s1
InChIKeyMEGFAWGFJRCPEY-ISGYEWALSA-N
MW288.34 g/mol
LogP2.24
Rot. Bonds3

About methyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate

methyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate (PubChem CID 102515850) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate
PubChem CID102515850
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namemethyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate
SMILESCOC(=O)CC[C@@]12C=C[C@@H](C1)[C@@H]1C(=O)C(C)=CC(=O)[C@@]12C
InChIInChI=1S/C17H20O4/c1-10-8-12(18)16(2)14(15(10)20)11-4-6-17(16,9-11)7-5-13(19)21-3/h4,6,8,11,14H,5,7,9H2,1-3H3/t11-,14+,16-,17-/m0/s1
InChIKeyMEGFAWGFJRCPEY-ISGYEWALSA-N
XLogP2.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate with MolForge

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Related Compounds

(1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 102515851
methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate
CID 87946009
methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate
CID 139583335
methyl 3-(2-methyl-3-oxopyrazin-2-yl)propanoate
CID 146592949
methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
CID 163061515
methyl 3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 70480866
methyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate
CID 141136140
methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate
CID 10632822
methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate
CID 124528585
methyl 3-(1-methyl-2-oxocycloheptyl)propanoate
CID 14691914
methyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate
CID 10178877
methyl 2-(1-methyl-4-oxocyclopent-2-en-1-yl)acetate
CID 13163800

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate?
The IUPAC name of methyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate (CID 102515850) is methyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate.
What is the SMILES notation for methyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate?
The canonical SMILES for methyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate is COC(=O)CC[C@@]12C=C[C@@H](C1)[C@@H]1C(=O)C(C)=CC(=O)[C@@]12C.
What is the InChIKey of methyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate?
The InChIKey is MEGFAWGFJRCPEY-ISGYEWALSA-N. The full InChI is InChI=1S/C17H20O4/c1-10-8-12(18)16(2)14(15(10)20)11-4-6-17(16,9-11)7-5-13(19)21-3/h4,6,8,11,14H,5,7,9H2,1-3H3/t11-,14+,16-,17-/m0/s1.
What are the key properties of methyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate?
methyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate has a molecular weight of 288.34 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate is sourced from PubChem (CID 102515850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).