(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoic acid

C30H54O7Si — CID 59052189

IUPAC(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoic acid
SMILESCC[Si](CC)(CC)O[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)C[C@@H]2CC[C@@H]([C@H](C)C(=O)O)O2)O1)[C@@H](C)[C@@H]1CC[C@@H](C)O1
InChIInChI=1S/C30H54O7Si/c1-8-38(9-2,10-3)37-29(21(6)27-14-11-19(4)34-27)18-24-13-15-26(36-24)20(5)25(31)17-23-12-16-28(35-23)22(7)30(32)33/h19-24,26-29H,8-18H2,1-7H3,(H,32,33)/t19-,20+,21+,22+,23+,24+,26-,27+,28+,29-/m1/s1
InChIKeyANTJXROEXJGHCF-OOXYDOPNSA-N
MW554.84 g/mol
LogP6.38
Rot. Bonds15

About (2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoic acid

(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoic acid (PubChem CID 59052189) has the molecular formula C30H54O7Si and a molecular weight of 554.84 g/mol. Its IUPAC name is (2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoic acid
PubChem CID59052189
Molecular FormulaC30H54O7Si
Molecular Weight554.84 g/mol
Exact Mass554.36
IUPAC Name(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoic acid
SMILESCC[Si](CC)(CC)O[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)C[C@@H]2CC[C@@H]([C@H](C)C(=O)O)O2)O1)[C@@H](C)[C@@H]1CC[C@@H](C)O1
InChIInChI=1S/C30H54O7Si/c1-8-38(9-2,10-3)37-29(21(6)27-14-11-19(4)34-27)18-24-13-15-26(36-24)20(5)25(31)17-23-12-16-28(35-23)22(7)30(32)33/h19-24,26-29H,8-18H2,1-7H3,(H,32,33)/t19-,20+,21+,22+,23+,24+,26-,27+,28+,29-/m1/s1
InChIKeyANTJXROEXJGHCF-OOXYDOPNSA-N
XLogP6.38
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.84
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoic acid (CID 59052189) is (2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoic acid is CC[Si](CC)(CC)O[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)C[C@@H]2CC[C@@H]([C@H](C)C(=O)O)O2)O1)[C@@H](C)[C@@H]1CC[C@@H](C)O1.
What is the InChIKey of (2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoic acid?
The InChIKey is ANTJXROEXJGHCF-OOXYDOPNSA-N. The full InChI is InChI=1S/C30H54O7Si/c1-8-38(9-2,10-3)37-29(21(6)27-14-11-19(4)34-27)18-24-13-15-26(36-24)20(5)25(31)17-23-12-16-28(35-23)22(7)30(32)33/h19-24,26-29H,8-18H2,1-7H3,(H,32,33)/t19-,20+,21+,22+,23+,24+,26-,27+,28+,29-/m1/s1.
What are the key properties of (2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoic acid?
(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoic acid has a molecular weight of 554.84 g/mol, XLogP of 6.38, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoic acid is sourced from PubChem (CID 59052189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).