S-ethyl 2-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate

C27H36O4SSi — CID 101771410

IUPACS-ethyl 2-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate
SMILESCCSC(=O)C[C@H]1CC(=O)C[C@@H](O1)CCO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
InChIInChI=1S/C27H36O4SSi/c1-5-32-26(29)20-23-19-21(28)18-22(31-23)16-17-30-33(27(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,22-23H,5,16-20H2,1-4H3/t22-,23+/m0/s1
InChIKeyZLYQTONASBLXCK-XZOQPEGZSA-N
MW484.70 g/mol
LogP—
Rot. Bonds11

About S-ethyl 2-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate

S-ethyl 2-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate (PubChem CID 101771410) has the molecular formula C27H36O4SSi and a molecular weight of 484.70 g/mol. Its IUPAC name is S-ethyl 2-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate.

Molecular Properties

Compound NameS-ethyl 2-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate
PubChem CID101771410
Molecular FormulaC27H36O4SSi
Molecular Weight484.70 g/mol
Exact Mass484.21
IUPAC NameS-ethyl 2-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate
SMILESCCSC(=O)C[C@H]1CC(=O)C[C@@H](O1)CCO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
InChIInChI=1S/C27H36O4SSi/c1-5-32-26(29)20-23-19-21(28)18-22(31-23)16-17-30-33(27(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,22-23H,5,16-20H2,1-4H3/t22-,23+/m0/s1
InChIKeyZLYQTONASBLXCK-XZOQPEGZSA-N
XLogP—
TPSA77.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity617

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-ethyl 2-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate with MolForge

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Related Compounds

S-ethyl 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate
CID 134886760
S-ethyl 2-[(2S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]ethanethioate
CID 134981807
S-ethyl 2-[5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]dioxolan-3-yl]ethanethioate
CID 162418667
(2S,6S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-prop-2-enyloxan-4-one
CID 11166126
S-ethyl 2-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]ethanethioate
CID 11655982
S-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate
CID 24828357
1-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]but-3-en-2-one
CID 101800239
1-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]but-3-en-2-one
CID 101800240
(2R,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-prop-2-enyloxan-4-one
CID 102005414
8-[2-[Tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one
CID 163055138
(8R)-8-[2-[tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one
CID 163055139

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate?
The IUPAC name of S-ethyl 2-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate (CID 101771410) is S-ethyl 2-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate.
What is the SMILES notation for S-ethyl 2-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate?
The canonical SMILES for S-ethyl 2-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate is CCSC(=O)C[C@H]1CC(=O)C[C@@H](O1)CCO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C.
What is the InChIKey of S-ethyl 2-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate?
The InChIKey is ZLYQTONASBLXCK-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H36O4SSi/c1-5-32-26(29)20-23-19-21(28)18-22(31-23)16-17-30-33(27(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,22-23H,5,16-20H2,1-4H3/t22-,23+/m0/s1.
What are the key properties of S-ethyl 2-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate?
S-ethyl 2-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate has a molecular weight of 484.70 g/mol, XLogP of not available, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[(2R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate is sourced from PubChem (CID 101771410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).