methyl (2E,4E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hepta-2,4-dienoate

C39H66O4Si2 — CID 99910763

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

methyl (2E,4E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hepta-2,4-dienoate (PubChem CID 99910763) has the molecular formula C39H66O4Si2 and a molecular weight of 655.12 g/mol. Its IUPAC name is methyl (2E,4E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hepta-2,4-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hepta-2,4-dienoate
• PubChem CID: 99910763
• Molecular Formula: C39H66O4Si2
• Molecular Weight: 655.12 g/mol
• Exact Mass: 654.45
• IUPAC Name: methyl (2E,4E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hepta-2,4-dienoate
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)/C=C/C=C/C(=O)OC)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/C39H66O4Si2/c1-28(18-15-16-20-36(40)41-10)33-23-24-34-30(19-17-25-39(33,34)9)21-22-31-26-32(42-44(11,12)37(3,4)5)27-35(29(31)2)43-45(13,14)38(6,7)8/h15-16,18,20-22,28,32-35H,2,17,19,23-27H2,1,3-14H3/b18-15+,20-16+,30-21+,31-22-/t28-,32+,33+,34-,35-,39+/m0/s1
• InChIKey: ASZJPGBXLSDOQM-LOAYWHEDSA-N
• XLogP: 11.11
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.12
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (2E,4E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hepta-2,4-dienoate (CID 99910763) is methyl (2E,4E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hepta-2,4-dienoate.

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

The canonical SMILES for methyl (2E,4E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hepta-2,4-dienoate is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)/C=C/C=C/C(=O)OC)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 methyl (2E,4E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hepta-2,4-dienoate?

The InChIKey is ASZJPGBXLSDOQM-LOAYWHEDSA-N. The full InChI is InChI=1S/C39H66O4Si2/c1-28(18-15-16-20-36(40)41-10)33-23-24-34-30(19-17-25-39(33,34)9)21-22-31-26-32(42-44(11,12)37(3,4)5)27-35(29(31)2)43-45(13,14)38(6,7)8/h15-16,18,20-22,28,32-35H,2,17,19,23-27H2,1,3-14H3/b18-15+,20-16+,30-21+,31-22-/t28-,32+,33+,34-,35-,39+/m0/s1.

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

methyl (2E,4E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hepta-2,4-dienoate has a molecular weight of 655.12 g/mol, XLogP of 11.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hepta-2,4-dienoate is sourced from PubChem (CID 99910763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).