(2R)-3-[[(2S,4S,6R,8S,10S)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]-2-methylbut-3-enal

C36H72O6Si3 — CID 10952542

About (2R)-3-[[(2S,4S,6R,8S,10S)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]-2-methylbut-3-enal

(2R)-3-[[(2S,4S,6R,8S,10S)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]-2-methylbut-3-enal (PubChem CID 10952542) has the molecular formula C36H72O6Si3 and a molecular weight of 685.22 g/mol. Its IUPAC name is (2R)-3-[[(2S,4S,6R,8S,10S)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]-2-methylbut-3-enal.

Molecular Properties

• Compound Name: (2R)-3-[[(2S,4S,6R,8S,10S)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]-2-methylbut-3-enal
• PubChem CID: 10952542
• Molecular Formula: C36H72O6Si3
• Molecular Weight: 685.22 g/mol
• Exact Mass: 684.46
• IUPAC Name: (2R)-3-[[(2S,4S,6R,8S,10S)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]-2-methylbut-3-enal
• SMILES: C=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](O[Si](CC)(CC)CC)C[C@H](CCO[Si](C)(C)C(C)(C)C)O2)O1)[C@@H](C)C=O
• InChI: InChI=1S/C36H72O6Si3/c1-15-44(16-2,17-3)41-33-24-31(21-22-38-43(13,14)34(9,10)11)39-36(26-33)28-35(12,42-45(18-4,19-5)20-6)25-32(40-36)23-29(7)30(8)27-37/h27,30-33H,7,15-26,28H2,1-6,8-14H3/t30-,31-,32-,33-,35-,36+/m0/s1
• InChIKey: HETMBTCMODRNIP-VUXDEMLTSA-N
• XLogP: 10.40
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.22
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 (2R)-3-[[(2S,4S,6R,8S,10S)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]-2-methylbut-3-enal?

The IUPAC name of (2R)-3-[[(2S,4S,6R,8S,10S)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]-2-methylbut-3-enal (CID 10952542) is (2R)-3-[[(2S,4S,6R,8S,10S)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]-2-methylbut-3-enal.

What is the SMILES notation for (2R)-3-[[(2S,4S,6R,8S,10S)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]-2-methylbut-3-enal?

The canonical SMILES for (2R)-3-[[(2S,4S,6R,8S,10S)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]-2-methylbut-3-enal is C=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](O[Si](CC)(CC)CC)C[C@H](CCO[Si](C)(C)C(C)(C)C)O2)O1)[C@@H](C)C=O.

What is the InChIKey of (2R)-3-[[(2S,4S,6R,8S,10S)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]-2-methylbut-3-enal?

The InChIKey is HETMBTCMODRNIP-VUXDEMLTSA-N. The full InChI is InChI=1S/C36H72O6Si3/c1-15-44(16-2,17-3)41-33-24-31(21-22-38-43(13,14)34(9,10)11)39-36(26-33)28-35(12,42-45(18-4,19-5)20-6)25-32(40-36)23-29(7)30(8)27-37/h27,30-33H,7,15-26,28H2,1-6,8-14H3/t30-,31-,32-,33-,35-,36+/m0/s1.

What are the key properties of (2R)-3-[[(2S,4S,6R,8S,10S)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]-2-methylbut-3-enal?

(2R)-3-[[(2S,4S,6R,8S,10S)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]-2-methylbut-3-enal has a molecular weight of 685.22 g/mol, XLogP of 10.40, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[(2S,4S,6R,8S,10S)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]-2-methylbut-3-enal is sourced from PubChem (CID 10952542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).