(5R)-5-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanal

C36H66O3Si2 — CID 91309041

About (5R)-5-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanal

(5R)-5-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanal (PubChem CID 91309041) has the molecular formula C36H66O3Si2 and a molecular weight of 603.09 g/mol. Its IUPAC name is (5R)-5-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanal.

Molecular Properties

• Compound Name: (5R)-5-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanal
• PubChem CID: 91309041
• Molecular Formula: C36H66O3Si2
• Molecular Weight: 603.09 g/mol
• Exact Mass: 602.46
• IUPAC Name: (5R)-5-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanal
• SMILES: C[C@H](CCCC=O)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@]12C
• InChI: InChI=1S/C36H66O3Si2/c1-27(16-13-14-23-37)32-20-21-33-29(17-15-22-36(32,33)8)19-18-28-24-30(38-40(9,10)34(2,3)4)26-31(25-28)39-41(11,12)35(5,6)7/h18-19,23,27,30-33H,13-17,20-22,24-26H2,1-12H3/t27-,30-,31-,32-,33+,36-/m1/s1
• InChIKey: LZRUOWAEUOJECY-OVBCVUPVSA-N
• XLogP: 11.03
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.09
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanal?

The IUPAC name of (5R)-5-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanal (CID 91309041) is (5R)-5-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanal.

What is the SMILES notation for (5R)-5-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanal?

The canonical SMILES for (5R)-5-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanal is C[C@H](CCCC=O)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@]12C.

What is the InChIKey of (5R)-5-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanal?

The InChIKey is LZRUOWAEUOJECY-OVBCVUPVSA-N. The full InChI is InChI=1S/C36H66O3Si2/c1-27(16-13-14-23-37)32-20-21-33-29(17-15-22-36(32,33)8)19-18-28-24-30(38-40(9,10)34(2,3)4)26-31(25-28)39-41(11,12)35(5,6)7/h18-19,23,27,30-33H,13-17,20-22,24-26H2,1-12H3/t27-,30-,31-,32-,33+,36-/m1/s1.

What are the key properties of (5R)-5-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanal?

(5R)-5-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanal has a molecular weight of 603.09 g/mol, XLogP of 11.03, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanal is sourced from PubChem (CID 91309041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).