5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione

C20H28O3 — CID 163052777

IUPAC5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
SMILESC=C1C(=O)C23CCC4C(C)(C)CCCC4(C)C(=O)CCC1C2O3
InChIInChI=1S/C20H28O3/c1-12-13-6-7-15(21)19(4)10-5-9-18(2,3)14(19)8-11-20(16(12)22)17(13)23-20/h13-14,17H,1,5-11H2,2-4H3
InChIKeyUJADOEWLIVXNII-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.85
Rot. Bonds

About 5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione

5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione (PubChem CID 163052777) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione.

Molecular Properties

Compound Name5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
PubChem CID163052777
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
SMILESC=C1C(=O)C23CCC4C(C)(C)CCCC4(C)C(=O)CCC1C2O3
InChIInChI=1S/C20H28O3/c1-12-13-6-7-15(21)19(4)10-5-9-18(2,3)14(19)8-11-20(16(12)22)17(13)23-20/h13-14,17H,1,5-11H2,2-4H3
InChIKeyUJADOEWLIVXNII-UHFFFAOYSA-N
XLogP3.85
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
CID 73228234
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10703503
[(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate
CID 98560815
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 141235300
(1S,4R,9R,10S,13R,16R)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 10614344
(5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-1,3-dione
CID 10911884
(4bS,10aR)-4b,8,8,10a-tetramethyl-1-methylidene-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 135049419
(1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione
CID 177420299
(1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
CID 10928966
(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione
CID 130992542
(1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one
CID 10631374

Frequently Asked Questions

What is the IUPAC name of 5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione?
The IUPAC name of 5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione (CID 163052777) is 5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione.
What is the SMILES notation for 5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione?
The canonical SMILES for 5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione is C=C1C(=O)C23CCC4C(C)(C)CCCC4(C)C(=O)CCC1C2O3.
What is the InChIKey of 5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione?
The InChIKey is UJADOEWLIVXNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-13-6-7-15(21)19(4)10-5-9-18(2,3)14(19)8-11-20(16(12)22)17(13)23-20/h13-14,17H,1,5-11H2,2-4H3.
What are the key properties of 5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione?
5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione has a molecular weight of 316.44 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione is sourced from PubChem (CID 163052777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).