diethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate

C21H22O6 — CID 14686998

IUPACdiethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate
SMILESCCOC(=O)C1(C)Oc2ccc3c4c2C1=CCC=C4C(C)(C(=O)OCC)O3
InChIInChI=1S/C21H22O6/c1-5-24-18(22)20(3)12-8-7-9-13-17-15(11-10-14(26-20)16(12)17)27-21(13,4)19(23)25-6-2/h8-11H,5-7H2,1-4H3
InChIKeyQMOHGZGJFWRELB-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.29
Rot. Bonds4

About diethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate

diethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate (PubChem CID 14686998) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is diethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate
PubChem CID14686998
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Namediethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate
SMILESCCOC(=O)C1(C)Oc2ccc3c4c2C1=CCC=C4C(C)(C(=O)OCC)O3
InChIInChI=1S/C21H22O6/c1-5-24-18(22)20(3)12-8-7-9-13-17-15(11-10-14(26-20)16(12)17)27-21(13,4)19(23)25-6-2/h8-11H,5-7H2,1-4H3
InChIKeyQMOHGZGJFWRELB-UHFFFAOYSA-N
XLogP3.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze diethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate with MolForge

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Related Compounds

ethyl 3-hydroxy-2-methylchromene-2-carboxylate
CID 151498146
diethyl 4,8-dihydroxy-3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),11(15),12-triene-3,9-dicarboxylate
CID 14687004
ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 43811078
ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
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ethyl 1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxylate
CID 6623148
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
ethyl 5-methyl-2,4-dioxo-3-phenyl-1,3-oxazolidine-5-carboxylate
CID 20530498
ethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate
CID 141075704
diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate
CID 70324739
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
diethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 67671484
ethyl 2,5,8-trimethyl-3,4-dihydrochromene-2-carboxylate
CID 102113586

Frequently Asked Questions

What is the IUPAC name of diethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate?
The IUPAC name of diethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate (CID 14686998) is diethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate.
What is the SMILES notation for diethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate?
The canonical SMILES for diethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate is CCOC(=O)C1(C)Oc2ccc3c4c2C1=CCC=C4C(C)(C(=O)OCC)O3.
What is the InChIKey of diethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate?
The InChIKey is QMOHGZGJFWRELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-5-24-18(22)20(3)12-8-7-9-13-17-15(11-10-14(26-20)16(12)17)27-21(13,4)19(23)25-6-2/h8-11H,5-7H2,1-4H3.
What are the key properties of diethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate?
diethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate has a molecular weight of 370.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate is sourced from PubChem (CID 14686998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).