(E,1R,4R)-4-[(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]-1-(1-heptylcyclopropyl)pent-2-en-1-ol

C46H82O3Si2 — CID 87934017

About (E,1R,4R)-4-[(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]-1-(1-heptylcyclopropyl)pent-2-en-1-ol

(E,1R,4R)-4-[(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]-1-(1-heptylcyclopropyl)pent-2-en-1-ol (PubChem CID 87934017) has the molecular formula C46H82O3Si2 and a molecular weight of 739.33 g/mol. Its IUPAC name is (E,1R,4R)-4-[(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]-1-(1-heptylcyclopropyl)pent-2-en-1-ol.

Molecular Properties

• Compound Name: (E,1R,4R)-4-[(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]-1-(1-heptylcyclopropyl)pent-2-en-1-ol
• PubChem CID: 87934017
• Molecular Formula: C46H82O3Si2
• Molecular Weight: 739.33 g/mol
• Exact Mass: 738.58
• IUPAC Name: (E,1R,4R)-4-[(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]-1-(1-heptylcyclopropyl)pent-2-en-1-ol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4(CCCCCCC)CC4)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/C46H82O3Si2/c1-15-16-17-18-19-29-46(30-31-46)42(47)27-22-34(2)39-25-26-40-36(21-20-28-45(39,40)10)23-24-37-32-38(48-50(11,12)43(4,5)6)33-41(35(37)3)49-51(13,14)44(7,8)9/h22-24,27,34,38-42,47H,3,15-21,25-26,28-33H2,1-2,4-14H3/b27-22+,36-23+,37-24-/t34-,38-,39-,40+,41+,42-,45-/m1/s1
• InChIKey: MSIGXPHPWLLWDT-QJEZXBLPSA-N
• XLogP: 13.88
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.33
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,1R,4R)-4-[(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]-1-(1-heptylcyclopropyl)pent-2-en-1-ol?

The IUPAC name of (E,1R,4R)-4-[(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]-1-(1-heptylcyclopropyl)pent-2-en-1-ol (CID 87934017) is (E,1R,4R)-4-[(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]-1-(1-heptylcyclopropyl)pent-2-en-1-ol.

What is the SMILES notation for (E,1R,4R)-4-[(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]-1-(1-heptylcyclopropyl)pent-2-en-1-ol?

The canonical SMILES for (E,1R,4R)-4-[(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]-1-(1-heptylcyclopropyl)pent-2-en-1-ol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4(CCCCCCC)CC4)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 (E,1R,4R)-4-[(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]-1-(1-heptylcyclopropyl)pent-2-en-1-ol?

The InChIKey is MSIGXPHPWLLWDT-QJEZXBLPSA-N. The full InChI is InChI=1S/C46H82O3Si2/c1-15-16-17-18-19-29-46(30-31-46)42(47)27-22-34(2)39-25-26-40-36(21-20-28-45(39,40)10)23-24-37-32-38(48-50(11,12)43(4,5)6)33-41(35(37)3)49-51(13,14)44(7,8)9/h22-24,27,34,38-42,47H,3,15-21,25-26,28-33H2,1-2,4-14H3/b27-22+,36-23+,37-24-/t34-,38-,39-,40+,41+,42-,45-/m1/s1.

What are the key properties of (E,1R,4R)-4-[(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]-1-(1-heptylcyclopropyl)pent-2-en-1-ol?

(E,1R,4R)-4-[(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]-1-(1-heptylcyclopropyl)pent-2-en-1-ol has a molecular weight of 739.33 g/mol, XLogP of 13.88, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,1R,4R)-4-[(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]-1-(1-heptylcyclopropyl)pent-2-en-1-ol is sourced from PubChem (CID 87934017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).