3-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-methylidenecyclopentan-1-one

C40H68O3Si2 — CID 90886480

About 3-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-methylidenecyclopentan-1-one

3-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-methylidenecyclopentan-1-one (PubChem CID 90886480) has the molecular formula C40H68O3Si2 and a molecular weight of 653.15 g/mol. Its IUPAC name is 3-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-methylidenecyclopentan-1-one.

Molecular Properties

• Compound Name: 3-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-methylidenecyclopentan-1-one
• PubChem CID: 90886480
• Molecular Formula: C40H68O3Si2
• Molecular Weight: 653.15 g/mol
• Exact Mass: 652.47
• IUPAC Name: 3-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-methylidenecyclopentan-1-one
• SMILES: C=C1C(=O)CCC1C[C@@H](C)[C@H]1CCC2C(=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3=C)CCC[C@@]21C
• InChI: InChI=1S/C40H68O3Si2/c1-27(24-31-19-22-36(41)28(31)2)34-20-21-35-30(16-15-23-40(34,35)10)17-18-32-25-33(42-44(11,12)38(4,5)6)26-37(29(32)3)43-45(13,14)39(7,8)9/h17-18,27,31,33-35,37H,2-3,15-16,19-26H2,1,4-14H3/t27-,31?,33-,34-,35?,37+,40-/m1/s1
• InChIKey: FWADYQKJEZNAIG-MYGGTNEZSA-N
• XLogP: 11.75
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.15
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-methylidenecyclopentan-1-one?

The IUPAC name of 3-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-methylidenecyclopentan-1-one (CID 90886480) is 3-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-methylidenecyclopentan-1-one.

What is the SMILES notation for 3-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-methylidenecyclopentan-1-one?

The canonical SMILES for 3-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-methylidenecyclopentan-1-one is C=C1C(=O)CCC1C[C@@H](C)[C@H]1CCC2C(=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3=C)CCC[C@@]21C.

What is the InChIKey of 3-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-methylidenecyclopentan-1-one?

The InChIKey is FWADYQKJEZNAIG-MYGGTNEZSA-N. The full InChI is InChI=1S/C40H68O3Si2/c1-27(24-31-19-22-36(41)28(31)2)34-20-21-35-30(16-15-23-40(34,35)10)17-18-32-25-33(42-44(11,12)38(4,5)6)26-37(29(32)3)43-45(13,14)39(7,8)9/h17-18,27,31,33-35,37H,2-3,15-16,19-26H2,1,4-14H3/t27-,31?,33-,34-,35?,37+,40-/m1/s1.

What are the key properties of 3-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-methylidenecyclopentan-1-one?

3-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-methylidenecyclopentan-1-one has a molecular weight of 653.15 g/mol, XLogP of 11.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-methylidenecyclopentan-1-one is sourced from PubChem (CID 90886480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).