2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium)

C13H20O2Y6 — CID 59084013

About 2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium)

2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium) (PubChem CID 59084013) has the molecular formula C13H20O2Y6 and a molecular weight of 741.74 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium).

Molecular Properties

• Compound Name: 2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium)
• PubChem CID: 59084013
• Molecular Formula: C13H20O2Y6
• Molecular Weight: 741.74 g/mol
• Exact Mass: 741.58
• IUPAC Name: 2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium)
• SMILES: CC1CC[C@H]2C(=CC(=O)O)CCC[C@]12C.[Y].[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C13H20O2.6Y/c1-9-5-6-11-10(8-12(14)15)4-3-7-13(9,11)2;;;;;;/h8-9,11H,3-7H2,1-2H3,(H,14,15);;;;;;/t9?,11-,13+;;;;;;/m0....../s1
• InChIKey: HPROYXRNXWHVIS-BGTQFJODSA-N
• XLogP: 3.22
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.74
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium)?

The IUPAC name of 2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium) (CID 59084013) is 2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium).

What is the SMILES notation for 2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium)?

The canonical SMILES for 2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium) is CC1CC[C@H]2C(=CC(=O)O)CCC[C@]12C.[Y].[Y].[Y].[Y].[Y].[Y].

What is the InChIKey of 2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium)?

The InChIKey is HPROYXRNXWHVIS-BGTQFJODSA-N. The full InChI is InChI=1S/C13H20O2.6Y/c1-9-5-6-11-10(8-12(14)15)4-3-7-13(9,11)2;;;;;;/h8-9,11H,3-7H2,1-2H3,(H,14,15);;;;;;/t9?,11-,13+;;;;;;/m0....../s1.

What are the key properties of 2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium)?

2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium) has a molecular weight of 741.74 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium) is sourced from PubChem (CID 59084013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).