2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid

C30H58O7Si2 — CID 10698583

About 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid

2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid (PubChem CID 10698583) has the molecular formula C30H58O7Si2 and a molecular weight of 586.96 g/mol. Its IUPAC name is 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
• PubChem CID: 10698583
• Molecular Formula: C30H58O7Si2
• Molecular Weight: 586.96 g/mol
• Exact Mass: 586.37
• IUPAC Name: 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
• SMILES: C=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CC(=O)O)O2)O1)[C@@H](C)CO[Si](CC)(CC)CC
• InChI: InChI=1S/C30H58O7Si2/c1-12-39(13-2,14-3)34-20-23(5)22(4)15-25-18-29(9,33)21-30(36-25)19-26(16-24(35-30)17-27(31)32)37-38(10,11)28(6,7)8/h23-26,33H,4,12-21H2,1-3,5-11H3,(H,31,32)/t23-,24+,25-,26-,29-,30+/m0/s1
• InChIKey: SJTKECDTZCKXNE-DNJRULNNSA-N
• XLogP: 7.26
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.96
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?

The IUPAC name of 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid (CID 10698583) is 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid.

What is the SMILES notation for 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?

The canonical SMILES for 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid is C=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CC(=O)O)O2)O1)[C@@H](C)CO[Si](CC)(CC)CC.

What is the InChIKey of 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?

The InChIKey is SJTKECDTZCKXNE-DNJRULNNSA-N. The full InChI is InChI=1S/C30H58O7Si2/c1-12-39(13-2,14-3)34-20-23(5)22(4)15-25-18-29(9,33)21-30(36-25)19-26(16-24(35-30)17-27(31)32)37-38(10,11)28(6,7)8/h23-26,33H,4,12-21H2,1-3,5-11H3,(H,31,32)/t23-,24+,25-,26-,29-,30+/m0/s1.

What are the key properties of 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?

2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid has a molecular weight of 586.96 g/mol, XLogP of 7.26, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid is sourced from PubChem (CID 10698583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).