3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one

C31H64O6Si3 — CID 11734773

IUPAC3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one
SMILESCCCCCC(=O)C1C(=O)OCC1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O6Si3/c1-17-18-19-20-24(32)26-23(21-34-28(26)33)27(37-40(15,16)31(8,9)10)25(36-39(13,14)30(5,6)7)22-35-38(11,12)29(2,3)4/h23,25-27H,17-22H2,1-16H3/t23?,25-,26?,27-/m1/s1
InChIKeyKQAUAVHJVHZOAL-UDVZQLPGSA-N
MW617.11 g/mol
LogP8.73
Rot. Bonds14

About 3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one

3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one (PubChem CID 11734773) has the molecular formula C31H64O6Si3 and a molecular weight of 617.11 g/mol. Its IUPAC name is 3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one.

Molecular Properties

Compound Name3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one
PubChem CID11734773
Molecular FormulaC31H64O6Si3
Molecular Weight617.11 g/mol
Exact Mass616.40
IUPAC Name3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one
SMILESCCCCCC(=O)C1C(=O)OCC1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O6Si3/c1-17-18-19-20-24(32)26-23(21-34-28(26)33)27(37-40(15,16)31(8,9)10)25(36-39(13,14)30(5,6)7)22-35-38(11,12)29(2,3)4/h23,25-27H,17-22H2,1-16H3/t23?,25-,26?,27-/m1/s1
InChIKeyKQAUAVHJVHZOAL-UDVZQLPGSA-N
XLogP8.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.11
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one with MolForge

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Related Compounds

(3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one
CID 44604624
dimethyl (2R,5S)-5-butyl-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]oxolane-3,3-dicarboxylate
CID 101526185
Methyl (2rs,5s)-5-[t-butyl(dimethyl)silyloxy]-2-hexyl-3-oxodecanoate
CID 129750920
Methyl (2rs,5s)-5-{[t-butyl(dimethyl)silyl]-oxy}-2-hexyl-3-oxohexadecanoate
CID 129758585
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate
CID 134906162
[(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate
CID 135017575
methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate
CID 135020846
(1R,2R,4R,5S,6R)-5-[ditert-butyl(fluoro)silyl]oxy-4-[tri(propan-2-yl)silyloxymethyl]-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 101270025
4-[[Tert-butyl(dimethyl)silyl]oxymethyl]-3-(6-methylheptanoyl)oxolan-2-one
CID 11348848
Ethyl 2-hexyl-3-oxo-5-trimethylsilyloxyhexadecanoate
CID 17903905
Ethyl 7-[5-[dimethoxy(methyl)silyl]pentanoyloxy]-2-[2-[5-[dimethoxy(methyl)silyl]pentanoyloxy]propyl]-5-propanoyloxyoctanoate
CID 22954469
3-[6-[[Tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-methyloxan-2-yl]-4-methyloxolane-2,5-dione
CID 59917216

Frequently Asked Questions

What is the IUPAC name of 3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one?
The IUPAC name of 3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one (CID 11734773) is 3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one.
What is the SMILES notation for 3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one?
The canonical SMILES for 3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one is CCCCCC(=O)C1C(=O)OCC1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one?
The InChIKey is KQAUAVHJVHZOAL-UDVZQLPGSA-N. The full InChI is InChI=1S/C31H64O6Si3/c1-17-18-19-20-24(32)26-23(21-34-28(26)33)27(37-40(15,16)31(8,9)10)25(36-39(13,14)30(5,6)7)22-35-38(11,12)29(2,3)4/h23,25-27H,17-22H2,1-16H3/t23?,25-,26?,27-/m1/s1.
What are the key properties of 3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one?
3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one has a molecular weight of 617.11 g/mol, XLogP of 8.73, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one is sourced from PubChem (CID 11734773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).