methyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate

C19H26O5 — CID 139040078

IUPACmethyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](CC(=O)OC)C2=C1[C@@H]1CC[C@@H](C1=O)C2(C)C
InChIInChI=1S/C19H26O5/c1-19(2)13-6-5-12(18(13)22)16-10(8-14(20)23-3)7-11(17(16)19)9-15(21)24-4/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13+/m1/s1
InChIKeyBNENCYQENVYTOD-VOAKCMCISA-N
MW334.41 g/mol
LogP2.68
Rot. Bonds4

About methyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate

methyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate (PubChem CID 139040078) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is methyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate
PubChem CID139040078
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Namemethyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](CC(=O)OC)C2=C1[C@@H]1CC[C@@H](C1=O)C2(C)C
InChIInChI=1S/C19H26O5/c1-19(2)13-6-5-12(18(13)22)16-10(8-14(20)23-3)7-11(17(16)19)9-15(21)24-4/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13+/m1/s1
InChIKeyBNENCYQENVYTOD-VOAKCMCISA-N
XLogP2.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Methyl phomopsenonate
CID 25229139
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
3-Acetoxy-4a-methyl-A-homo-B,19-dinor-3,4-secoandrost-9-en-17-one
CID 197524
Dimethyl 7,7-dimethyl-6-(3-oxobutyl)bicyclo[3.2.0]hept-5-ene-3,3-dicarboxylate
CID 60172744
(4R)-4-[(2R,5R,6R,10S,11R,13S)-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-8-oxo-5-tetracyclo[7.4.0.02,6.011,13]tridec-1(9)-enyl]pentanoic acid
CID 177930413
methyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate
CID 102239896
methyl 2-(1,1,2,3,3-pentamethyl-4,5,6,7-tetrahydro-2H-inden-4-yl)acetate
CID 14817844
ethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate
CID 23049840
methyl 7-(2,5-dioxo-3,4,6,7-tetrahydro-1H-inden-1-yl)heptanoate
CID 68135497
methyl 7-(4-methyl-2,5-dioxo-3,4,6,7-tetrahydro-1H-inden-1-yl)heptanoate
CID 68135515
Dimethyl tricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate
CID 139714210
Dimethyl 1,4,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141186928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate?
The IUPAC name of methyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate (CID 139040078) is methyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate.
What is the SMILES notation for methyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate?
The canonical SMILES for methyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate is COC(=O)C[C@H]1C[C@@H](CC(=O)OC)C2=C1[C@@H]1CC[C@@H](C1=O)C2(C)C.
What is the InChIKey of methyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate?
The InChIKey is BNENCYQENVYTOD-VOAKCMCISA-N. The full InChI is InChI=1S/C19H26O5/c1-19(2)13-6-5-12(18(13)22)16-10(8-14(20)23-3)7-11(17(16)19)9-15(21)24-4/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13+/m1/s1.
What are the key properties of methyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate?
methyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate has a molecular weight of 334.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,5S,8R)-5-(2-methoxy-2-oxoethyl)-7,7-dimethyl-11-oxo-3-tricyclo[6.2.1.02,6]undec-2(6)-enyl]acetate is sourced from PubChem (CID 139040078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).