(1-methylcyclohexyl) 2-[(1R,5S)-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

C42H72O5Si2 — CID 90890062

About (1-methylcyclohexyl) 2-[(1R,5S)-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

(1-methylcyclohexyl) 2-[(1R,5S)-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 90890062) has the molecular formula C42H72O5Si2 and a molecular weight of 713.20 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2-[(1R,5S)-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: (1-methylcyclohexyl) 2-[(1R,5S)-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: 90890062
• Molecular Formula: C42H72O5Si2
• Molecular Weight: 713.20 g/mol
• Exact Mass: 712.49
• IUPAC Name: (1-methylcyclohexyl) 2-[(1R,5S)-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)OC2(C)CCCCC2)(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C42H72O5Si2/c1-15-34-23-24-35-32(20-19-27-41(34,35)10)21-22-33-28-42(47-49(13,14)39(6,7)8,29-36(31(33)2)46-48(11,12)38(3,4)5)44-30-37(43)45-40(9)25-17-16-18-26-40/h21-23,35-36H,2,15-20,24-30H2,1,3-14H3/t35-,36-,41+,42+/m0/s1
• InChIKey: OIPFJQGJQTYUBA-MJTWZYIFSA-N
• XLogP: 12.13
• 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	713.20
LogP ≤ 5	12.13
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 (1-methylcyclohexyl) 2-[(1R,5S)-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 (1-methylcyclohexyl) 2-[(1R,5S)-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 90890062) is (1-methylcyclohexyl) 2-[(1R,5S)-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 (1-methylcyclohexyl) 2-[(1R,5S)-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 (1-methylcyclohexyl) 2-[(1R,5S)-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)OC2(C)CCCCC2)(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-methylcyclohexyl) 2-[(1R,5S)-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 OIPFJQGJQTYUBA-MJTWZYIFSA-N. The full InChI is InChI=1S/C42H72O5Si2/c1-15-34-23-24-35-32(20-19-27-41(34,35)10)21-22-33-28-42(47-49(13,14)39(6,7)8,29-36(31(33)2)46-48(11,12)38(3,4)5)44-30-37(43)45-40(9)25-17-16-18-26-40/h21-23,35-36H,2,15-20,24-30H2,1,3-14H3/t35-,36-,41+,42+/m0/s1.

What are the key properties of (1-methylcyclohexyl) 2-[(1R,5S)-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?

(1-methylcyclohexyl) 2-[(1R,5S)-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 713.20 g/mol, XLogP of 12.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclohexyl) 2-[(1R,5S)-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 90890062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).