tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate

C22H26O10 — CID 6005824

IUPACtetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C23CC/C=C\CCC12C(C(=O)OC)C(=O)C3C(=O)OC
InChIInChI=1S/C22H26O10/c1-29-17(25)11-15(23)12(18(26)30-2)22-10-8-6-5-7-9-21(11,22)13(19(27)31-3)16(24)14(22)20(28)32-4/h5-6,11-14H,7-10H2,1-4H3/b6-5-
InChIKeyYXRHIFWDGQBKJK-WAYWQWQTSA-N
MW450.44 g/mol
LogP0.41
Rot. Bonds4

About tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate

tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate (PubChem CID 6005824) has the molecular formula C22H26O10 and a molecular weight of 450.44 g/mol. Its IUPAC name is tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate
PubChem CID6005824
Molecular FormulaC22H26O10
Molecular Weight450.44 g/mol
Exact Mass450.15
IUPAC Nametetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C23CC/C=C\CCC12C(C(=O)OC)C(=O)C3C(=O)OC
InChIInChI=1S/C22H26O10/c1-29-17(25)11-15(23)12(18(26)30-2)22-10-8-6-5-7-9-21(11,22)13(19(27)31-3)16(24)14(22)20(28)32-4/h5-6,11-14H,7-10H2,1-4H3/b6-5-
InChIKeyYXRHIFWDGQBKJK-WAYWQWQTSA-N
XLogP0.41
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate?
The IUPAC name of tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate (CID 6005824) is tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate.
What is the SMILES notation for tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate?
The canonical SMILES for tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate is COC(=O)C1C(=O)C(C(=O)OC)C23CC/C=C\CCC12C(C(=O)OC)C(=O)C3C(=O)OC.
What is the InChIKey of tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate?
The InChIKey is YXRHIFWDGQBKJK-WAYWQWQTSA-N. The full InChI is InChI=1S/C22H26O10/c1-29-17(25)11-15(23)12(18(26)30-2)22-10-8-6-5-7-9-21(11,22)13(19(27)31-3)16(24)14(22)20(28)32-4/h5-6,11-14H,7-10H2,1-4H3/b6-5-.
What are the key properties of tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate?
tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate has a molecular weight of 450.44 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate is sourced from PubChem (CID 6005824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).