(3S)-3-[(2S,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]butanoic acid

C19H38O4Si — CID 157339137

IUPAC(3S)-3-[(2S,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]butanoic acid
SMILESCCC[C@H]1O[C@@H]([C@@H](C)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C
InChIInChI=1S/C19H38O4Si/c1-9-10-15-13(2)11-16(23-24(7,8)19(4,5)6)18(22-15)14(3)12-17(20)21/h13-16,18H,9-12H2,1-8H3,(H,20,21)/t13-,14+,15-,16+,18+/m1/s1
InChIKeyCZJYWLQJCHVGGI-OCABDXPQSA-N
MW358.60 g/mol
LogP5.08
Rot. Bonds7

About (3S)-3-[(2S,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]butanoic acid

(3S)-3-[(2S,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]butanoic acid (PubChem CID 157339137) has the molecular formula C19H38O4Si and a molecular weight of 358.60 g/mol. Its IUPAC name is (3S)-3-[(2S,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2S,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]butanoic acid
PubChem CID157339137
Molecular FormulaC19H38O4Si
Molecular Weight358.60 g/mol
Exact Mass358.25
IUPAC Name(3S)-3-[(2S,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]butanoic acid
SMILESCCC[C@H]1O[C@@H]([C@@H](C)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C
InChIInChI=1S/C19H38O4Si/c1-9-10-15-13(2)11-16(23-24(7,8)19(4,5)6)18(22-15)14(3)12-17(20)21/h13-16,18H,9-12H2,1-8H3,(H,20,21)/t13-,14+,15-,16+,18+/m1/s1
InChIKeyCZJYWLQJCHVGGI-OCABDXPQSA-N
XLogP5.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]butanoic acid?
The IUPAC name of (3S)-3-[(2S,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]butanoic acid (CID 157339137) is (3S)-3-[(2S,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[(2S,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]butanoic acid?
The canonical SMILES for (3S)-3-[(2S,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]butanoic acid is CCC[C@H]1O[C@@H]([C@@H](C)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C.
What is the InChIKey of (3S)-3-[(2S,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]butanoic acid?
The InChIKey is CZJYWLQJCHVGGI-OCABDXPQSA-N. The full InChI is InChI=1S/C19H38O4Si/c1-9-10-15-13(2)11-16(23-24(7,8)19(4,5)6)18(22-15)14(3)12-17(20)21/h13-16,18H,9-12H2,1-8H3,(H,20,21)/t13-,14+,15-,16+,18+/m1/s1.
What are the key properties of (3S)-3-[(2S,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]butanoic acid?
(3S)-3-[(2S,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]butanoic acid has a molecular weight of 358.60 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]butanoic acid is sourced from PubChem (CID 157339137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).