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

C21H20O6 — CID 12050969

IUPACethyl 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
SMILESCCOC(=O)C12C3=CC(=O)OC1(C)C(C)=c1c(C)cc(C)cc1=C2C(=O)O3
InChIInChI=1S/C21H20O6/c1-6-25-19(24)21-14-9-15(22)27-20(21,5)12(4)16-11(3)7-10(2)8-13(16)17(21)18(23)26-14/h7-9H,6H2,1-5H3
InChIKeyMZZUDEOYUNUTCT-UHFFFAOYSA-N
MW368.39 g/mol
LogP0.94
Rot. Bonds2

About 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

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 (PubChem CID 12050969) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID12050969
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Nameethyl 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
SMILESCCOC(=O)C12C3=CC(=O)OC1(C)C(C)=c1c(C)cc(C)cc1=C2C(=O)O3
InChIInChI=1S/C21H20O6/c1-6-25-19(24)21-14-9-15(22)27-20(21,5)12(4)16-11(3)7-10(2)8-13(16)17(21)18(23)26-14/h7-9H,6H2,1-5H3
InChIKeyMZZUDEOYUNUTCT-UHFFFAOYSA-N
XLogP0.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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diethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C12C3=CC(=O)OC1(C)C(C)=c1c(C)cc(C)cc1=C2C(=O)O3.
What is the InChIKey of 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?
The InChIKey is MZZUDEOYUNUTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-6-25-19(24)21-14-9-15(22)27-20(21,5)12(4)16-11(3)7-10(2)8-13(16)17(21)18(23)26-14/h7-9H,6H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 368.39 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 12050969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).