1-adamantyl 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

C45H74O5Si2 — CID 87346982

About 1-adamantyl 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

1-adamantyl 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 87346982) has the molecular formula C45H74O5Si2 and a molecular weight of 751.25 g/mol. Its IUPAC name is 1-adamantyl 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: 1-adamantyl 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: 87346982
• Molecular Formula: C45H74O5Si2
• Molecular Weight: 751.25 g/mol
• Exact Mass: 750.51
• IUPAC Name: 1-adamantyl 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)OC45CC6CC(CC(C6)C4)C5)=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/C45H74O5Si2/c1-30-36(24-37(49-51(10,11)42(3,4)5)25-40(30)50-52(12,13)43(6,7)8)17-16-35-15-14-20-44(9)38(18-19-39(35)44)31(2)47-29-41(46)48-45-26-32-21-33(27-45)23-34(22-32)28-45/h16-18,31-34,37,39-40H,1,14-15,19-29H2,2-13H3/b35-16+,36-17-/t31?,32?,33?,34?,37-,39+,40+,44-,45?/m1/s1
• InChIKey: WAPBUNJPVVBVHF-RPNKQENGSA-N
• XLogP: 12.02
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.25
LogP ≤ 5	12.02
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 1-adamantyl 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 1-adamantyl 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 87346982) is 1-adamantyl 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 1-adamantyl 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 1-adamantyl 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)OC45CC6CC(CC(C6)C4)C5)=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 1-adamantyl 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 WAPBUNJPVVBVHF-RPNKQENGSA-N. The full InChI is InChI=1S/C45H74O5Si2/c1-30-36(24-37(49-51(10,11)42(3,4)5)25-40(30)50-52(12,13)43(6,7)8)17-16-35-15-14-20-44(9)38(18-19-39(35)44)31(2)47-29-41(46)48-45-26-32-21-33(27-45)23-34(22-32)28-45/h16-18,31-34,37,39-40H,1,14-15,19-29H2,2-13H3/b35-16+,36-17-/t31?,32?,33?,34?,37-,39+,40+,44-,45?/m1/s1.

What are the key properties of 1-adamantyl 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?

1-adamantyl 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 751.25 g/mol, XLogP of 12.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantyl 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 87346982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).