6-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-5-oxaspiro[2.4]heptan-4-one;yttrium

C21H31O2Y- — CID 59043525

About 6-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-5-oxaspiro[2.4]heptan-4-one;yttrium

6-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-5-oxaspiro[2.4]heptan-4-one;yttrium (PubChem CID 59043525) has the molecular formula C21H31O2Y- and a molecular weight of 404.38 g/mol. Its IUPAC name is 6-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-5-oxaspiro[2.4]heptan-4-one;yttrium.

Molecular Properties

• Compound Name: 6-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-5-oxaspiro[2.4]heptan-4-one;yttrium
• PubChem CID: 59043525
• Molecular Formula: C21H31O2Y-
• Molecular Weight: 404.38 g/mol
• Exact Mass: 404.14
• IUPAC Name: 6-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-5-oxaspiro[2.4]heptan-4-one;yttrium
• SMILES: [H]/[C-]=C1/CCC[C@@]2(C)C1CC[C@@H]2C(C)CCC1CC2(CC2)C(=O)O1.[Y]
• InChI: InChI=1S/C21H31O2.Y/c1-14-5-4-10-20(3)17(14)8-9-18(20)15(2)6-7-16-13-21(11-12-21)19(22)23-16;/h1,15-18H,4-13H2,2-3H3;/q-1;/t15?,16?,17?,18-,20+;/m1./s1
• InChIKey: QOWUKUZJVZLRLZ-OMBQITSXSA-N
• XLogP: 5.07
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.38
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-5-oxaspiro[2.4]heptan-4-one;yttrium?

The IUPAC name of 6-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-5-oxaspiro[2.4]heptan-4-one;yttrium (CID 59043525) is 6-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-5-oxaspiro[2.4]heptan-4-one;yttrium.

What is the SMILES notation for 6-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-5-oxaspiro[2.4]heptan-4-one;yttrium?

The canonical SMILES for 6-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-5-oxaspiro[2.4]heptan-4-one;yttrium is [H]/[C-]=C1/CCC[C@@]2(C)C1CC[C@@H]2C(C)CCC1CC2(CC2)C(=O)O1.[Y].

What is the InChIKey of 6-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-5-oxaspiro[2.4]heptan-4-one;yttrium?

The InChIKey is QOWUKUZJVZLRLZ-OMBQITSXSA-N. The full InChI is InChI=1S/C21H31O2.Y/c1-14-5-4-10-20(3)17(14)8-9-18(20)15(2)6-7-16-13-21(11-12-21)19(22)23-16;/h1,15-18H,4-13H2,2-3H3;/q-1;/t15?,16?,17?,18-,20+;/m1./s1.

What are the key properties of 6-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-5-oxaspiro[2.4]heptan-4-one;yttrium?

6-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-5-oxaspiro[2.4]heptan-4-one;yttrium has a molecular weight of 404.38 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-5-oxaspiro[2.4]heptan-4-one;yttrium is sourced from PubChem (CID 59043525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).