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

C21H26O8 — CID 14687004

IUPACdiethyl 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
SMILESCCOC(=O)C1(C)Oc2ccc3c4c2C1(O)CCCC4(O)C(C)(C(=O)OCC)O3
InChIInChI=1S/C21H26O8/c1-5-26-16(22)18(3)20(24)10-7-11-21(25)15-13(9-8-12(28-18)14(15)20)29-19(21,4)17(23)27-6-2/h8-9,24-25H,5-7,10-11H2,1-4H3
InChIKeyWPXJQFLZAPVBNL-UHFFFAOYSA-N
MW406.43 g/mol
LogP1.67
Rot. Bonds4

About 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

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 (PubChem CID 14687004) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl 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
PubChem CID14687004
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Namediethyl 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
SMILESCCOC(=O)C1(C)Oc2ccc3c4c2C1(O)CCCC4(O)C(C)(C(=O)OCC)O3
InChIInChI=1S/C21H26O8/c1-5-26-16(22)18(3)20(24)10-7-11-21(25)15-13(9-8-12(28-18)14(15)20)29-19(21,4)17(23)27-6-2/h8-9,24-25H,5-7,10-11H2,1-4H3
InChIKeyWPXJQFLZAPVBNL-UHFFFAOYSA-N
XLogP1.67
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1(C)Oc2ccc3c4c2C1(O)CCCC4(O)C(C)(C(=O)OCC)O3.
What is the InChIKey of 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?
The InChIKey is WPXJQFLZAPVBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O8/c1-5-26-16(22)18(3)20(24)10-7-11-21(25)15-13(9-8-12(28-18)14(15)20)29-19(21,4)17(23)27-6-2/h8-9,24-25H,5-7,10-11H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 406.43 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14687004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).