(4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate

C21H28O6 — CID 162819789

IUPAC(4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate
SMILESC=C1C(=O)OC2C1CC(OC(=O)CC1(C)OC1C)C(C)=CCCC1(C)OC21
InChIInChI=1S/C21H28O6/c1-11-7-6-8-20(4)18(27-20)17-14(12(2)19(23)25-17)9-15(11)24-16(22)10-21(5)13(3)26-21/h7,13-15,17-18H,2,6,8-10H2,1,3-5H3
InChIKeyWQJHDMOHRMVSTC-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.85
Rot. Bonds3

About (4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate

(4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate (PubChem CID 162819789) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate.

Molecular Properties

Compound Name(4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate
PubChem CID162819789
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate
SMILESC=C1C(=O)OC2C1CC(OC(=O)CC1(C)OC1C)C(C)=CCCC1(C)OC21
InChIInChI=1S/C21H28O6/c1-11-7-6-8-20(4)18(27-20)17-14(12(2)19(23)25-17)9-15(11)24-16(22)10-21(5)13(3)26-21/h7,13-15,17-18H,2,6,8-10H2,1,3-5H3
InChIKeyWQJHDMOHRMVSTC-UHFFFAOYSA-N
XLogP2.85
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] acetate
CID 163010377
[(1R,2R,4S,7E,9R,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-hydroxy-3-methylpentanoate
CID 22297156
[(1R,2R,4S,7E,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163074241
[(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl carbamate
CID 86567512
3-O-[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl] 1-O-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] propanedioate
CID 140938687
(1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione
CID 169192261
[(1S,2S,4R,7E,9S,10R,11R)-9-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 3-methylbut-2-enoate
CID 162919419
(10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-methylbutanoate
CID 162953695
[(4R,7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 154790210
[(1R,2S,4S,7E,9R,10R,11R)-10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-methylbut-2-enoate
CID 162871281
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 12-aminododecanoate
CID 87724883
[(3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10362060

Frequently Asked Questions

What is the IUPAC name of (4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate?
The IUPAC name of (4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate (CID 162819789) is (4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate.
What is the SMILES notation for (4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate?
The canonical SMILES for (4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate is C=C1C(=O)OC2C1CC(OC(=O)CC1(C)OC1C)C(C)=CCCC1(C)OC21.
What is the InChIKey of (4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate?
The InChIKey is WQJHDMOHRMVSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-11-7-6-8-20(4)18(27-20)17-14(12(2)19(23)25-17)9-15(11)24-16(22)10-21(5)13(3)26-21/h7,13-15,17-18H,2,6,8-10H2,1,3-5H3.
What are the key properties of (4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate?
(4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate has a molecular weight of 376.45 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate is sourced from PubChem (CID 162819789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).