2'-(2,6-dimethylbenzene-4-id-1-yl)-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione;yttrium

C20H23O4Y- — CID 58143256

IUPAC2'-(2,6-dimethylbenzene-4-id-1-yl)-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione;yttrium
SMILESCc1c[c-]cc(C)c1C1C(=O)C2CC3(COC(C)(C)O3)CC2C1=O.[Y]
InChIInChI=1S/C20H23O4.Y/c1-11-6-5-7-12(2)15(11)16-17(21)13-8-20(9-14(13)18(16)22)10-23-19(3,4)24-20;/h6-7,13-14,16H,8-10H2,1-4H3;/q-1;
InChIKeyWEDVVXQBJBSGCN-UHFFFAOYSA-N
MW416.31 g/mol
LogP2.88
Rot. Bonds1

About 2'-(2,6-dimethylbenzene-4-id-1-yl)-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione;yttrium

2'-(2,6-dimethylbenzene-4-id-1-yl)-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione;yttrium (PubChem CID 58143256) has the molecular formula C20H23O4Y- and a molecular weight of 416.31 g/mol. Its IUPAC name is 2'-(2,6-dimethylbenzene-4-id-1-yl)-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione;yttrium.

Molecular Properties

Compound Name2'-(2,6-dimethylbenzene-4-id-1-yl)-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione;yttrium
PubChem CID58143256
Molecular FormulaC20H23O4Y-
Molecular Weight416.31 g/mol
Exact Mass416.07
IUPAC Name2'-(2,6-dimethylbenzene-4-id-1-yl)-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione;yttrium
SMILESCc1c[c-]cc(C)c1C1C(=O)C2CC3(COC(C)(C)O3)CC2C1=O.[Y]
InChIInChI=1S/C20H23O4.Y/c1-11-6-5-7-12(2)15(11)16-17(21)13-8-20(9-14(13)18(16)22)10-23-19(3,4)24-20;/h6-7,13-14,16H,8-10H2,1-4H3;/q-1;
InChIKeyWEDVVXQBJBSGCN-UHFFFAOYSA-N
XLogP2.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2'-(2,6-dimethylbenzene-4-id-1-yl)-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione;yttrium?
The IUPAC name of 2'-(2,6-dimethylbenzene-4-id-1-yl)-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione;yttrium (CID 58143256) is 2'-(2,6-dimethylbenzene-4-id-1-yl)-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione;yttrium.
What is the SMILES notation for 2'-(2,6-dimethylbenzene-4-id-1-yl)-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione;yttrium?
The canonical SMILES for 2'-(2,6-dimethylbenzene-4-id-1-yl)-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione;yttrium is Cc1c[c-]cc(C)c1C1C(=O)C2CC3(COC(C)(C)O3)CC2C1=O.[Y].
What is the InChIKey of 2'-(2,6-dimethylbenzene-4-id-1-yl)-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione;yttrium?
The InChIKey is WEDVVXQBJBSGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23O4.Y/c1-11-6-5-7-12(2)15(11)16-17(21)13-8-20(9-14(13)18(16)22)10-23-19(3,4)24-20;/h6-7,13-14,16H,8-10H2,1-4H3;/q-1;.
What are the key properties of 2'-(2,6-dimethylbenzene-4-id-1-yl)-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione;yttrium?
2'-(2,6-dimethylbenzene-4-id-1-yl)-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione;yttrium has a molecular weight of 416.31 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2,6-dimethylbenzene-4-id-1-yl)-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione;yttrium is sourced from PubChem (CID 58143256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).