(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate

C18H22O6 — CID 89030234

IUPAC(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCC(=C)C(=O)OC1C2OC(=O)C3CC1(C)CC32
InChIInChI=1S/C18H22O6/c1-9(2)15(19)22-6-5-10(3)16(20)24-14-13-11-7-18(14,4)8-12(11)17(21)23-13/h11-14H,1,3,5-8H2,2,4H3
InChIKeyZZZGNMLUBOJQPX-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.94
Rot. Bonds6

About (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate

(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 89030234) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID89030234
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCC(=C)C(=O)OC1C2OC(=O)C3CC1(C)CC32
InChIInChI=1S/C18H22O6/c1-9(2)15(19)22-6-5-10(3)16(20)24-14-13-11-7-18(14,4)8-12(11)17(21)23-13/h11-14H,1,3,5-8H2,2,4H3
InChIKeyZZZGNMLUBOJQPX-UHFFFAOYSA-N
XLogP1.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate
CID 89004952
[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58823611
(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58823633
2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 163807294
2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 20576379
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 59554771
[2-[(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623439
4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 176837731
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl] 2-methylprop-2-enoate
CID 20643847
9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid
CID 88976206
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate
CID 159023338

Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate (CID 89030234) is (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCCC(=C)C(=O)OC1C2OC(=O)C3CC1(C)CC32.
What is the InChIKey of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is ZZZGNMLUBOJQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6/c1-9(2)15(19)22-6-5-10(3)16(20)24-14-13-11-7-18(14,4)8-12(11)17(21)23-13/h11-14H,1,3,5-8H2,2,4H3.
What are the key properties of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate?
(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 334.37 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 89030234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).