[(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate

C19H34O5Si — CID 101340982

IUPAC[(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)O[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)C/C=C\1C
InChIInChI=1S/C19H34O5Si/c1-13-9-10-16(24-18(21)11-17(13)23-15(3)20)14(2)12-22-25(7,8)19(4,5)6/h9,14,16-17H,10-12H2,1-8H3/b13-9-/t14-,16+,17-/m1/s1
InChIKeyICBOVTAMKUBZJT-DTCHWQABSA-N
MW370.56 g/mol
LogP4.23
Rot. Bonds5

About [(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate

[(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate (PubChem CID 101340982) has the molecular formula C19H34O5Si and a molecular weight of 370.56 g/mol. Its IUPAC name is [(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate.

Molecular Properties

Compound Name[(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate
PubChem CID101340982
Molecular FormulaC19H34O5Si
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Name[(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)O[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)C/C=C\1C
InChIInChI=1S/C19H34O5Si/c1-13-9-10-16(24-18(21)11-17(13)23-15(3)20)14(2)12-22-25(7,8)19(4,5)6/h9,14,16-17H,10-12H2,1-8H3/b13-9-/t14-,16+,17-/m1/s1
InChIKeyICBOVTAMKUBZJT-DTCHWQABSA-N
XLogP4.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2E,5E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6,10-dimethylundeca-5,9-dienyl] acetate
CID 134971110
(2S)-2-[(2R)-6-oxo-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-2-yl]propanal
CID 44254821
methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate
CID 134886737
methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate
CID 134889758
[tert-butyl(dimethyl)silyl] 2-[(2S,3S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-6-methyl-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134930555
[tert-butyl(dimethyl)silyl] 2-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134931472
[tert-butyl(dimethyl)silyl] 2-[(2R,3S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-6-methyl-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134931795
tert-butyl 2-[(2S)-7-[(Z)-but-2-enyl]-5-[(2S)-but-3-en-2-yl]-3,3,4-trimethyl-2,5-dihydrooxasilolo[2,3-b]oxasilol-2-yl]acetate
CID 134946754
ethyl (Z,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,6-dimethylhept-5-enoate
CID 134952080
ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-9-oxodeca-2,4-dienoate
CID 139252199
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylhex-3-enoate
CID 139263494
[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
CID 11396164

Frequently Asked Questions

What is the IUPAC name of [(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate?
The IUPAC name of [(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate (CID 101340982) is [(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate.
What is the SMILES notation for [(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate?
The canonical SMILES for [(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate is CC(=O)O[C@@H]1CC(=O)O[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)C/C=C\1C.
What is the InChIKey of [(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate?
The InChIKey is ICBOVTAMKUBZJT-DTCHWQABSA-N. The full InChI is InChI=1S/C19H34O5Si/c1-13-9-10-16(24-18(21)11-17(13)23-15(3)20)14(2)12-22-25(7,8)19(4,5)6/h9,14,16-17H,10-12H2,1-8H3/b13-9-/t14-,16+,17-/m1/s1.
What are the key properties of [(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate?
[(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate has a molecular weight of 370.56 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate is sourced from PubChem (CID 101340982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).