3-methylpentan-3-yl 2-[1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate

C41H72O5Si2 — CID 87347201

About 3-methylpentan-3-yl 2-[1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate

3-methylpentan-3-yl 2-[1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate (PubChem CID 87347201) has the molecular formula C41H72O5Si2 and a molecular weight of 701.19 g/mol. Its IUPAC name is 3-methylpentan-3-yl 2-[1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate.

Molecular Properties

• Compound Name: 3-methylpentan-3-yl 2-[1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
• PubChem CID: 87347201
• Molecular Formula: C41H72O5Si2
• Molecular Weight: 701.19 g/mol
• Exact Mass: 700.49
• IUPAC Name: 3-methylpentan-3-yl 2-[1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)C(C(C)OCC(=O)OC(C)(CC)CC)=CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C41H72O5Si2/c1-17-40(11,18-2)44-37(42)28-43-30(4)34-23-24-35-31(20-19-25-41(34,35)12)21-22-32-26-33(45-47(13,14)38(5,6)7)27-36(29(32)3)46-48(15,16)39(8,9)10/h21-23,30,33,35-36H,3,17-20,24-28H2,1-2,4-16H3/b31-21+,32-22-/t30?,33-,35+,36+,41-/m1/s1
• InChIKey: YHEBXQCVXVJWHW-JFXQDSOWSA-N
• XLogP: 11.63
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.19
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-methylpentan-3-yl 2-[1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate (CID 87347201) is 3-methylpentan-3-yl 2-[1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate.

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

The canonical SMILES for 3-methylpentan-3-yl 2-[1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate is C=C1/C(=C\C=C2/CCC[C@]3(C)C(C(C)OCC(=O)OC(C)(CC)CC)=CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

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

The InChIKey is YHEBXQCVXVJWHW-JFXQDSOWSA-N. The full InChI is InChI=1S/C41H72O5Si2/c1-17-40(11,18-2)44-37(42)28-43-30(4)34-23-24-35-31(20-19-25-41(34,35)12)21-22-32-26-33(45-47(13,14)38(5,6)7)27-36(29(32)3)46-48(15,16)39(8,9)10/h21-23,30,33,35-36H,3,17-20,24-28H2,1-2,4-16H3/b31-21+,32-22-/t30?,33-,35+,36+,41-/m1/s1.

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

3-methylpentan-3-yl 2-[1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate has a molecular weight of 701.19 g/mol, XLogP of 11.63, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylpentan-3-yl 2-[1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate is sourced from PubChem (CID 87347201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).