2,3,3-trimethylbutan-2-yl 2-[(1S)-3-[2-[(3aS,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

C42H74O5Si2 — CID 91041811

About 2,3,3-trimethylbutan-2-yl 2-[(1S)-3-[2-[(3aS,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

2,3,3-trimethylbutan-2-yl 2-[(1S)-3-[2-[(3aS,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 91041811) has the molecular formula C42H74O5Si2 and a molecular weight of 715.22 g/mol. Its IUPAC name is 2,3,3-trimethylbutan-2-yl 2-[(1S)-3-[2-[(3aS,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: 2,3,3-trimethylbutan-2-yl 2-[(1S)-3-[2-[(3aS,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: 91041811
• Molecular Formula: C42H74O5Si2
• Molecular Weight: 715.22 g/mol
• Exact Mass: 714.51
• IUPAC Name: 2,3,3-trimethylbutan-2-yl 2-[(1S)-3-[2-[(3aS,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(C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C42H74O5Si2/c1-19-33-24-25-34-31(21-20-26-41(33,34)14)22-23-32-27-42(47-49(17,18)39(9,10)11,44-29-36(43)45-40(12,13)37(3,4)5)28-35(30(32)2)46-48(15,16)38(6,7)8/h22-24,34-35H,2,19-21,25-29H2,1,3-18H3/t34-,35?,41+,42-/m0/s1
• InChIKey: XYASDNPYRXPZDT-UUPIRTOPSA-N
• XLogP: 12.23
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.22
LogP ≤ 5	12.23
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 2,3,3-trimethylbutan-2-yl 2-[(1S)-3-[2-[(3aS,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 2,3,3-trimethylbutan-2-yl 2-[(1S)-3-[2-[(3aS,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 91041811) is 2,3,3-trimethylbutan-2-yl 2-[(1S)-3-[2-[(3aS,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 2,3,3-trimethylbutan-2-yl 2-[(1S)-3-[2-[(3aS,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 2,3,3-trimethylbutan-2-yl 2-[(1S)-3-[2-[(3aS,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(C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2,3,3-trimethylbutan-2-yl 2-[(1S)-3-[2-[(3aS,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 XYASDNPYRXPZDT-UUPIRTOPSA-N. The full InChI is InChI=1S/C42H74O5Si2/c1-19-33-24-25-34-31(21-20-26-41(33,34)14)22-23-32-27-42(47-49(17,18)39(9,10)11,44-29-36(43)45-40(12,13)37(3,4)5)28-35(30(32)2)46-48(15,16)38(6,7)8/h22-24,34-35H,2,19-21,25-29H2,1,3-18H3/t34-,35?,41+,42-/m0/s1.

What are the key properties of 2,3,3-trimethylbutan-2-yl 2-[(1S)-3-[2-[(3aS,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?

2,3,3-trimethylbutan-2-yl 2-[(1S)-3-[2-[(3aS,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 715.22 g/mol, XLogP of 12.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3-trimethylbutan-2-yl 2-[(1S)-3-[2-[(3aS,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 91041811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).