1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone

C27H44O2Si — CID 11091264

About 1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone

1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone (PubChem CID 11091264) has the molecular formula C27H44O2Si and a molecular weight of 428.73 g/mol. Its IUPAC name is 1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
• PubChem CID: 11091264
• Molecular Formula: C27H44O2Si
• Molecular Weight: 428.73 g/mol
• Exact Mass: 428.31
• IUPAC Name: 1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
• SMILES: C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12
• InChI: InChI=1S/C27H44O2Si/c1-19-11-14-23(29-30(7,8)26(3,4)5)18-22(19)13-12-21-10-9-17-27(6)24(20(2)28)15-16-25(21)27/h12-13,23-25H,1,9-11,14-18H2,2-8H3/b21-12+,22-13-/t23-,24+,25-,27+/m0/s1
• InChIKey: PVLKSKYLKZSNHG-GNFNRSOESA-N
• XLogP: 7.78
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.73
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone?

The IUPAC name of 1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone (CID 11091264) is 1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone.

What is the SMILES notation for 1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone?

The canonical SMILES for 1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone is C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12.

What is the InChIKey of 1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone?

The InChIKey is PVLKSKYLKZSNHG-GNFNRSOESA-N. The full InChI is InChI=1S/C27H44O2Si/c1-19-11-14-23(29-30(7,8)26(3,4)5)18-22(19)13-12-21-10-9-17-27(6)24(20(2)28)15-16-25(21)27/h12-13,23-25H,1,9-11,14-18H2,2-8H3/b21-12+,22-13-/t23-,24+,25-,27+/m0/s1.

What are the key properties of 1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone?

1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone has a molecular weight of 428.73 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone is sourced from PubChem (CID 11091264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).