(2R,3R,4R)-4-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentanal

C46H92O7Si3 — CID 23630535

About (2R,3R,4R)-4-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentanal

(2R,3R,4R)-4-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentanal (PubChem CID 23630535) has the molecular formula C46H92O7Si3 and a molecular weight of 841.49 g/mol. Its IUPAC name is (2R,3R,4R)-4-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentanal.

Molecular Properties

• Compound Name: (2R,3R,4R)-4-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentanal
• PubChem CID: 23630535
• Molecular Formula: C46H92O7Si3
• Molecular Weight: 841.49 g/mol
• Exact Mass: 840.62
• IUPAC Name: (2R,3R,4R)-4-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentanal
• SMILES: C/C=C(\C)C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@H]1C)O[C@H]([C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C=O)[C@@H](C)C[C@@H]2O[Si](CC)(CC)CC
• InChI: InChI=1S/C46H92O7Si3/c1-19-33(11)29-34(12)43(52-55(23-5,24-6)25-7)39(17)45-37(15)40(48-18)31-46(50-45)41(51-54(20-2,21-3)22-4)30-35(13)42(49-46)38(16)44(36(14)32-47)53-56(26-8,27-9)28-10/h19,32,34-45H,20-31H2,1-18H3/b33-19+/t34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46+/m0/s1
• InChIKey: JDMAOCXEWNLMSX-JVZLEJSQSA-N
• XLogP: 12.82
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.49
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,3R,4R)-4-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentanal?

The IUPAC name of (2R,3R,4R)-4-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentanal (CID 23630535) is (2R,3R,4R)-4-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentanal.

What is the SMILES notation for (2R,3R,4R)-4-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentanal?

The canonical SMILES for (2R,3R,4R)-4-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentanal is C/C=C(\C)C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@H]1C)O[C@H]([C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C=O)[C@@H](C)C[C@@H]2O[Si](CC)(CC)CC.

What is the InChIKey of (2R,3R,4R)-4-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentanal?

The InChIKey is JDMAOCXEWNLMSX-JVZLEJSQSA-N. The full InChI is InChI=1S/C46H92O7Si3/c1-19-33(11)29-34(12)43(52-55(23-5,24-6)25-7)39(17)45-37(15)40(48-18)31-46(50-45)41(51-54(20-2,21-3)22-4)30-35(13)42(49-46)38(16)44(36(14)32-47)53-56(26-8,27-9)28-10/h19,32,34-45H,20-31H2,1-18H3/b33-19+/t34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46+/m0/s1.

What are the key properties of (2R,3R,4R)-4-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentanal?

(2R,3R,4R)-4-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentanal has a molecular weight of 841.49 g/mol, XLogP of 12.82, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-4-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentanal is sourced from PubChem (CID 23630535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).