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

C38H68O4Si2 — CID 167996191

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

methyl 5-[(4E)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate (PubChem CID 167996191) has the molecular formula C38H68O4Si2 and a molecular weight of 645.13 g/mol. Its IUPAC name is methyl 5-[(4E)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate.

Molecular Properties

• Compound Name: methyl 5-[(4E)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
• PubChem CID: 167996191
• Molecular Formula: C38H68O4Si2
• Molecular Weight: 645.13 g/mol
• Exact Mass: 644.47
• IUPAC Name: methyl 5-[(4E)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
• SMILES: C=C1/C(=C\C=C2/CCCC3(C)C2CCC3C(C)CCCC(=O)OC)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C38H68O4Si2/c1-27(17-15-19-35(39)40-10)32-22-23-33-29(18-16-24-38(32,33)9)20-21-30-25-31(41-43(11,12)36(3,4)5)26-34(28(30)2)42-44(13,14)37(6,7)8/h20-21,27,31-34H,2,15-19,22-26H2,1,3-14H3/b29-20+,30-21-
• InChIKey: OWGWSEUEDPLMHW-XYVLQAFVSA-N
• XLogP: 11.17
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.13
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 5-[(4E)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate (CID 167996191) is methyl 5-[(4E)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate.

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

The canonical SMILES for methyl 5-[(4E)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate is C=C1/C(=C\C=C2/CCCC3(C)C2CCC3C(C)CCCC(=O)OC)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 5-[(4E)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate?

The InChIKey is OWGWSEUEDPLMHW-XYVLQAFVSA-N. The full InChI is InChI=1S/C38H68O4Si2/c1-27(17-15-19-35(39)40-10)32-22-23-33-29(18-16-24-38(32,33)9)20-21-30-25-31(41-43(11,12)36(3,4)5)26-34(28(30)2)42-44(13,14)37(6,7)8/h20-21,27,31-34H,2,15-19,22-26H2,1,3-14H3/b29-20+,30-21-.

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

methyl 5-[(4E)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate has a molecular weight of 645.13 g/mol, XLogP of 11.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(4E)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate is sourced from PubChem (CID 167996191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).