(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium

C44H67O4PSiY — CID 160674200

About (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium

(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium (PubChem CID 160674200) has the molecular formula C44H67O4PSiY and a molecular weight of 807.98 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium.

Molecular Properties

• Compound Name: (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium
• PubChem CID: 160674200
• Molecular Formula: C44H67O4PSiY
• Molecular Weight: 807.98 g/mol
• Exact Mass: 807.36
• IUPAC Name: (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium
• SMILES: C=C1[C@H](C)C/C(=C/CP(=O)(c2ccccc2)c2ccccc2)C[C@H]1O.C[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.[Y]
• InChI: InChI=1S/C22H25O2P.C22H42O2Si.Y/c1-17-15-19(16-22(23)18(17)2)13-14-25(24,20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-17(11-8-9-16-24-25(6,7)21(2,3)4)18-13-14-19-20(23)12-10-15-22(18,19)5;/h3-13,17,22-23H,2,14-16H2,1H3;17-19H,8-16H2,1-7H3;/b19-13-;;/t17-,22-;17-,18+,19-,22+;/m10./s1
• InChIKey: UMOHQYZFCZNGEL-DDZYDYGSSA-N
• XLogP: 10.87
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.98
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium?

The IUPAC name of (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium (CID 160674200) is (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium.

What is the SMILES notation for (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium?

The canonical SMILES for (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium is C=C1[C@H](C)C/C(=C/CP(=O)(c2ccccc2)c2ccccc2)C[C@H]1O.C[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.[Y].

What is the InChIKey of (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium?

The InChIKey is UMOHQYZFCZNGEL-DDZYDYGSSA-N. The full InChI is InChI=1S/C22H25O2P.C22H42O2Si.Y/c1-17-15-19(16-22(23)18(17)2)13-14-25(24,20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-17(11-8-9-16-24-25(6,7)21(2,3)4)18-13-14-19-20(23)12-10-15-22(18,19)5;/h3-13,17,22-23H,2,14-16H2,1H3;17-19H,8-16H2,1-7H3;/b19-13-;;/t17-,22-;17-,18+,19-,22+;/m10./s1.

What are the key properties of (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium?

(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium has a molecular weight of 807.98 g/mol, XLogP of 10.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium is sourced from PubChem (CID 160674200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).