pentan-3-yl 2-[(1R,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate

C40H70O5Si2 — CID 91421839

About pentan-3-yl 2-[(1R,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate

pentan-3-yl 2-[(1R,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate (PubChem CID 91421839) has the molecular formula C40H70O5Si2 and a molecular weight of 687.17 g/mol. Its IUPAC name is pentan-3-yl 2-[(1R,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate.

Molecular Properties

• Compound Name: pentan-3-yl 2-[(1R,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate
• PubChem CID: 91421839
• Molecular Formula: C40H70O5Si2
• Molecular Weight: 687.17 g/mol
• Exact Mass: 686.48
• IUPAC Name: pentan-3-yl 2-[(1R,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@H]23)C[C@@](OCC(=O)OC(CC)CC)(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C40H70O5Si2/c1-16-32-23-24-34-30(20-19-25-39(32,34)11)21-22-31-26-40(45-47(14,15)38(8,9)10,42-28-36(41)43-33(17-2)18-3)27-35(29(31)4)44-46(12,13)37(5,6)7/h21-23,33-35H,4,16-20,24-28H2,1-3,5-15H3/t34-,35+,39-,40-/m1/s1
• InChIKey: SQDZODQPLYYYIT-LBMYWZLPSA-N
• XLogP: 11.59
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.17
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 2-[(1R,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate?

The IUPAC name of pentan-3-yl 2-[(1R,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate (CID 91421839) is pentan-3-yl 2-[(1R,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate.

What is the SMILES notation for pentan-3-yl 2-[(1R,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate?

The canonical SMILES for pentan-3-yl 2-[(1R,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate is C=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@H]23)C[C@@](OCC(=O)OC(CC)CC)(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of pentan-3-yl 2-[(1R,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate?

The InChIKey is SQDZODQPLYYYIT-LBMYWZLPSA-N. The full InChI is InChI=1S/C40H70O5Si2/c1-16-32-23-24-34-30(20-19-25-39(32,34)11)21-22-31-26-40(45-47(14,15)38(8,9)10,42-28-36(41)43-33(17-2)18-3)27-35(29(31)4)44-46(12,13)37(5,6)7/h21-23,33-35H,4,16-20,24-28H2,1-3,5-15H3/t34-,35+,39-,40-/m1/s1.

What are the key properties of pentan-3-yl 2-[(1R,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate?

pentan-3-yl 2-[(1R,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate has a molecular weight of 687.17 g/mol, XLogP of 11.59, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for pentan-3-yl 2-[(1R,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate is sourced from PubChem (CID 91421839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).