1-[(E,4R)-4-[(4E,7aR)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N,N-dimethylcyclopropane-1-carboxamide

C36H59NO3Si — CID 59885278

About 1-[(E,4R)-4-[(4E,7aR)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N,N-dimethylcyclopropane-1-carboxamide

1-[(E,4R)-4-[(4E,7aR)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N,N-dimethylcyclopropane-1-carboxamide (PubChem CID 59885278) has the molecular formula C36H59NO3Si and a molecular weight of 581.96 g/mol. Its IUPAC name is 1-[(E,4R)-4-[(4E,7aR)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N,N-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[(E,4R)-4-[(4E,7aR)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N,N-dimethylcyclopropane-1-carboxamide
• PubChem CID: 59885278
• Molecular Formula: C36H59NO3Si
• Molecular Weight: 581.96 g/mol
• Exact Mass: 581.43
• IUPAC Name: 1-[(E,4R)-4-[(4E,7aR)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N,N-dimethylcyclopropane-1-carboxamide
• SMILES: C=C1CCC(O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)C1CCC2[C@H](C)/C=C/C(O)C1(C(=O)N(C)C)CC1
• InChI: InChI=1S/C36H59NO3Si/c1-25-13-17-29(40-41(9,10)34(3,4)5)24-28(25)16-15-27-12-11-21-35(6)30(18-19-31(27)35)26(2)14-20-32(38)36(22-23-36)33(39)37(7)8/h14-16,20,26,29-32,38H,1,11-13,17-19,21-24H2,2-10H3/b20-14+,27-15+,28-16-/t26-,29?,30?,31?,32?,35-/m1/s1
• InChIKey: KBJUJOPFRGPNOK-YANREVEXSA-N
• XLogP: 8.61
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.96
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E,4R)-4-[(4E,7aR)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N,N-dimethylcyclopropane-1-carboxamide?

The IUPAC name of 1-[(E,4R)-4-[(4E,7aR)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N,N-dimethylcyclopropane-1-carboxamide (CID 59885278) is 1-[(E,4R)-4-[(4E,7aR)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N,N-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for 1-[(E,4R)-4-[(4E,7aR)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N,N-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for 1-[(E,4R)-4-[(4E,7aR)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N,N-dimethylcyclopropane-1-carboxamide is C=C1CCC(O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)C1CCC2[C@H](C)/C=C/C(O)C1(C(=O)N(C)C)CC1.

What is the InChIKey of 1-[(E,4R)-4-[(4E,7aR)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N,N-dimethylcyclopropane-1-carboxamide?

The InChIKey is KBJUJOPFRGPNOK-YANREVEXSA-N. The full InChI is InChI=1S/C36H59NO3Si/c1-25-13-17-29(40-41(9,10)34(3,4)5)24-28(25)16-15-27-12-11-21-35(6)30(18-19-31(27)35)26(2)14-20-32(38)36(22-23-36)33(39)37(7)8/h14-16,20,26,29-32,38H,1,11-13,17-19,21-24H2,2-10H3/b20-14+,27-15+,28-16-/t26-,29?,30?,31?,32?,35-/m1/s1.

What are the key properties of 1-[(E,4R)-4-[(4E,7aR)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N,N-dimethylcyclopropane-1-carboxamide?

1-[(E,4R)-4-[(4E,7aR)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N,N-dimethylcyclopropane-1-carboxamide has a molecular weight of 581.96 g/mol, XLogP of 8.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E,4R)-4-[(4E,7aR)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]-N,N-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 59885278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).