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

C35H61NO2Si2 — CID 134984740

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

(3S)-3-[(4E)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanenitrile (PubChem CID 134984740) has the molecular formula C35H61NO2Si2 and a molecular weight of 584.05 g/mol. Its IUPAC name is (3S)-3-[(4E)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanenitrile.

Molecular Properties

• Compound Name: (3S)-3-[(4E)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanenitrile
• PubChem CID: 134984740
• Molecular Formula: C35H61NO2Si2
• Molecular Weight: 584.05 g/mol
• Exact Mass: 583.42
• IUPAC Name: (3S)-3-[(4E)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanenitrile
• SMILES: C=C1C(O[Si](C)(C)C(C)(C)C)CC(=C/C=C2\CCCC3(C)C2CCC3[C@@H](C)CC#N)CC1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C35H61NO2Si2/c1-25(20-22-36)29-18-19-30-28(15-14-21-35(29,30)9)17-16-27-23-31(37-39(10,11)33(3,4)5)26(2)32(24-27)38-40(12,13)34(6,7)8/h16-17,25,29-32H,2,14-15,18-21,23-24H2,1,3-13H3/b27-16?,28-17+/t25-,29?,30?,31?,32?,35?/m0/s1
• InChIKey: FDNMRQXVVZGTJW-GWRDORINSA-N
• XLogP: 10.74
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.05
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	0
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 (3S)-3-[(4E)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanenitrile?

The IUPAC name of (3S)-3-[(4E)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanenitrile (CID 134984740) is (3S)-3-[(4E)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanenitrile.

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

The canonical SMILES for (3S)-3-[(4E)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanenitrile is C=C1C(O[Si](C)(C)C(C)(C)C)CC(=C/C=C2\CCCC3(C)C2CCC3[C@@H](C)CC#N)CC1O[Si](C)(C)C(C)(C)C.

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

The InChIKey is FDNMRQXVVZGTJW-GWRDORINSA-N. The full InChI is InChI=1S/C35H61NO2Si2/c1-25(20-22-36)29-18-19-30-28(15-14-21-35(29,30)9)17-16-27-23-31(37-39(10,11)33(3,4)5)26(2)32(24-27)38-40(12,13)34(6,7)8/h16-17,25,29-32H,2,14-15,18-21,23-24H2,1,3-13H3/b27-16?,28-17+/t25-,29?,30?,31?,32?,35?/m0/s1.

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

(3S)-3-[(4E)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanenitrile has a molecular weight of 584.05 g/mol, XLogP of 10.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(4E)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanenitrile is sourced from PubChem (CID 134984740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).