4,4-diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione

C15H16O5 — CID 12027690

IUPAC4,4-diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione
SMILESCCC1(CC)Cc2c(c3c(=O)oc(C)cc3oc2=O)O1
InChIInChI=1S/C15H16O5/c1-4-15(5-2)7-9-12(20-15)11-10(19-13(9)16)6-8(3)18-14(11)17/h6H,4-5,7H2,1-3H3
InChIKeyKZKZVPRXFSMBDX-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.55
Rot. Bonds2

About 4,4-diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione

4,4-diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione (PubChem CID 12027690) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4,4-diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione.

Molecular Properties

Compound Name4,4-diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione
PubChem CID12027690
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name4,4-diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione
SMILESCCC1(CC)Cc2c(c3c(=O)oc(C)cc3oc2=O)O1
InChIInChI=1S/C15H16O5/c1-4-15(5-2)7-9-12(20-15)11-10(19-13(9)16)6-8(3)18-14(11)17/h6H,4-5,7H2,1-3H3
InChIKeyKZKZVPRXFSMBDX-UHFFFAOYSA-N
XLogP2.55
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,4-diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione with MolForge

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Related Compounds

7,7a-Dihydro-2,4,7,7,7a-pentamethylbenzo(b)furan-5,6-dicarboxylic anhydride
CID 14716578
methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 10060747
methyl 2,2-dimethyl-8-oxo-9,9b-dihydro-3H-furo[2,3-h]chromene-6-carboxylate
CID 90701920
4,4,5,11-Tetramethyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione
CID 12027689
(8aS)-2,4,8,8,8a-pentamethylfuro[3,4-f][1]benzofuran-5,7-dione
CID 59164119
4-Methoxyspiro[6,7-dihydro-2-benzofuran-3,4'-cyclohexane]-1,1'-dione
CID 163844180
Ethyl 4,6,8,9-tetramethyl-11,15-dioxo-10,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,12-pentaene-16-carboxylate
CID 12050969
(8aR)-2,4,8,8,8a-pentamethylfuro[3,4-f][1]benzofuran-5,7-dione
CID 14716579
2,2-diethyl-6-methyl-3H-furo[3,2-c]pyran-4-one
CID 101041220
methyl 5-(2-methoxy-2-oxoethyl)-2-methyl-2-prop-1-en-2-yl-3H-furan-4-carboxylate
CID 101099951
(8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione
CID 101390021
(8aS)-4-tert-butyl-2,8,8,8a-tetramethylfuro[3,4-f][1]benzofuran-5,7-dione
CID 101677376

Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione?
The IUPAC name of 4,4-diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione (CID 12027690) is 4,4-diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione.
What is the SMILES notation for 4,4-diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione?
The canonical SMILES for 4,4-diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione is CCC1(CC)Cc2c(c3c(=O)oc(C)cc3oc2=O)O1.
What is the InChIKey of 4,4-diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione?
The InChIKey is KZKZVPRXFSMBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-4-15(5-2)7-9-12(20-15)11-10(19-13(9)16)6-8(3)18-14(11)17/h6H,4-5,7H2,1-3H3.
What are the key properties of 4,4-diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione?
4,4-diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione has a molecular weight of 276.29 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione is sourced from PubChem (CID 12027690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).