[(2R,3R)-4-[(1S,3S,4E,8Z)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,8-dimethyldeca-4,8-dienyl]-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxooxolan-3-yl] acetate

C34H64O8Si2 — CID 11961850

IUPAC[(2R,3R)-4-[(1S,3S,4E,8Z)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,8-dimethyldeca-4,8-dienyl]-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxooxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C([C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/CC/C(C)=C\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H]1[C@@H](O)C(C)C
InChIInChI=1S/C34H64O8Si2/c1-22(2)29(37)31-30(40-25(5)35)28(32(38)41-31)26(36)21-27(42-44(14,15)34(9,10)11)24(4)18-16-17-23(3)19-20-39-43(12,13)33(6,7)8/h18-19,22,26-31,36-37H,16-17,20-21H2,1-15H3/b23-19-,24-18+/t26-,27-,28?,29-,30+,31+/m0/s1
InChIKeyXUQFEDZLMKNLTL-RMUZDPKZSA-N
MW657.05 g/mol
LogP7.31
Rot. Bonds15

About [(2R,3R)-4-[(1S,3S,4E,8Z)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,8-dimethyldeca-4,8-dienyl]-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxooxolan-3-yl] acetate

[(2R,3R)-4-[(1S,3S,4E,8Z)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,8-dimethyldeca-4,8-dienyl]-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxooxolan-3-yl] acetate (PubChem CID 11961850) has the molecular formula C34H64O8Si2 and a molecular weight of 657.05 g/mol. Its IUPAC name is [(2R,3R)-4-[(1S,3S,4E,8Z)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,8-dimethyldeca-4,8-dienyl]-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-4-[(1S,3S,4E,8Z)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,8-dimethyldeca-4,8-dienyl]-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxooxolan-3-yl] acetate
PubChem CID11961850
Molecular FormulaC34H64O8Si2
Molecular Weight657.05 g/mol
Exact Mass656.41
IUPAC Name[(2R,3R)-4-[(1S,3S,4E,8Z)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,8-dimethyldeca-4,8-dienyl]-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxooxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C([C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/CC/C(C)=C\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H]1[C@@H](O)C(C)C
InChIInChI=1S/C34H64O8Si2/c1-22(2)29(37)31-30(40-25(5)35)28(32(38)41-31)26(36)21-27(42-44(14,15)34(9,10)11)24(4)18-16-17-23(3)19-20-39-43(12,13)33(6,7)8/h18-19,22,26-31,36-37H,16-17,20-21H2,1-15H3/b23-19-,24-18+/t26-,27-,28?,29-,30+,31+/m0/s1
InChIKeyXUQFEDZLMKNLTL-RMUZDPKZSA-N
XLogP7.31
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.05
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-4-[(1S,3S,4E,8Z)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,8-dimethyldeca-4,8-dienyl]-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxooxolan-3-yl] acetate?
The IUPAC name of [(2R,3R)-4-[(1S,3S,4E,8Z)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,8-dimethyldeca-4,8-dienyl]-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxooxolan-3-yl] acetate (CID 11961850) is [(2R,3R)-4-[(1S,3S,4E,8Z)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,8-dimethyldeca-4,8-dienyl]-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxooxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-4-[(1S,3S,4E,8Z)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,8-dimethyldeca-4,8-dienyl]-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxooxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R)-4-[(1S,3S,4E,8Z)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,8-dimethyldeca-4,8-dienyl]-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxooxolan-3-yl] acetate is CC(=O)O[C@@H]1C([C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/CC/C(C)=C\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H]1[C@@H](O)C(C)C.
What is the InChIKey of [(2R,3R)-4-[(1S,3S,4E,8Z)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,8-dimethyldeca-4,8-dienyl]-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxooxolan-3-yl] acetate?
The InChIKey is XUQFEDZLMKNLTL-RMUZDPKZSA-N. The full InChI is InChI=1S/C34H64O8Si2/c1-22(2)29(37)31-30(40-25(5)35)28(32(38)41-31)26(36)21-27(42-44(14,15)34(9,10)11)24(4)18-16-17-23(3)19-20-39-43(12,13)33(6,7)8/h18-19,22,26-31,36-37H,16-17,20-21H2,1-15H3/b23-19-,24-18+/t26-,27-,28?,29-,30+,31+/m0/s1.
What are the key properties of [(2R,3R)-4-[(1S,3S,4E,8Z)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,8-dimethyldeca-4,8-dienyl]-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxooxolan-3-yl] acetate?
[(2R,3R)-4-[(1S,3S,4E,8Z)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,8-dimethyldeca-4,8-dienyl]-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxooxolan-3-yl] acetate has a molecular weight of 657.05 g/mol, XLogP of 7.31, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-4-[(1S,3S,4E,8Z)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,8-dimethyldeca-4,8-dienyl]-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxooxolan-3-yl] acetate is sourced from PubChem (CID 11961850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).