2-[(2R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile

C40H71NO3Si2 — CID 58673032

About 2-[(2R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile

2-[(2R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile (PubChem CID 58673032) has the molecular formula C40H71NO3Si2 and a molecular weight of 670.18 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile
• PubChem CID: 58673032
• Molecular Formula: C40H71NO3Si2
• Molecular Weight: 670.18 g/mol
• Exact Mass: 669.50
• IUPAC Name: 2-[(2R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile
• SMILES: C[C@@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3/C[C@H](O[Si](C)(C)C(C)(C)C)/C(=C\C#N)[C@H](O[Si](C)(C)C(C)(C)C)C3)CCCC21C
• InChI: InChI=1S/C40H71NO3Si2/c1-29(17-15-24-39(8,9)42)33-21-22-34-31(18-16-25-40(33,34)10)20-19-30-27-35(43-45(11,12)37(2,3)4)32(23-26-41)36(28-30)44-46(13,14)38(5,6)7/h19-20,23,29,33-36,42H,15-18,21-22,24-25,27-28H2,1-14H3/b30-19-,31-20+,32-23+/t29-,33?,34?,35-,36+,40?/m0/s1
• InChIKey: AWKXILDLKQSBDJ-LASRIIGASA-N
• XLogP: 11.66
• TPSA: 62.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.18
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile?

The IUPAC name of 2-[(2R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile (CID 58673032) is 2-[(2R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile.

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

The canonical SMILES for 2-[(2R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile is C[C@@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3/C[C@H](O[Si](C)(C)C(C)(C)C)/C(=C\C#N)[C@H](O[Si](C)(C)C(C)(C)C)C3)CCCC21C.

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

The InChIKey is AWKXILDLKQSBDJ-LASRIIGASA-N. The full InChI is InChI=1S/C40H71NO3Si2/c1-29(17-15-24-39(8,9)42)33-21-22-34-31(18-16-25-40(33,34)10)20-19-30-27-35(43-45(11,12)37(2,3)4)32(23-26-41)36(28-30)44-46(13,14)38(5,6)7/h19-20,23,29,33-36,42H,15-18,21-22,24-25,27-28H2,1-14H3/b30-19-,31-20+,32-23+/t29-,33?,34?,35-,36+,40?/m0/s1.

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

2-[(2R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile has a molecular weight of 670.18 g/mol, XLogP of 11.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile is sourced from PubChem (CID 58673032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).