[2-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2S,3S,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-1,3-dithian-2-yl]ethyl] acetate

C31H44O4S2Si — CID 102576973

IUPAC[2-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2S,3S,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-1,3-dithian-2-yl]ethyl] acetate
SMILESC=C[C@@H](C)[C@H](O)[C@H](C)C1(C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)=O)SCCCS1
InChIInChI=1S/C31H44O4S2Si/c1-8-23(2)29(33)24(3)31(36-20-15-21-37-31)28(35-25(4)32)22-34-38(30(5,6)7,26-16-11-9-12-17-26)27-18-13-10-14-19-27/h8-14,16-19,23-24,28-29,33H,1,15,20-22H2,2-7H3/t23-,24+,28?,29+/m1/s1
InChIKeyUFJLXYRJAPGQKL-WKIJADAOSA-N
MW572.91 g/mol
LogP5.88
Rot. Bonds11

About [2-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2S,3S,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-1,3-dithian-2-yl]ethyl] acetate

[2-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2S,3S,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-1,3-dithian-2-yl]ethyl] acetate (PubChem CID 102576973) has the molecular formula C31H44O4S2Si and a molecular weight of 572.91 g/mol. Its IUPAC name is [2-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2S,3S,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-1,3-dithian-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2S,3S,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-1,3-dithian-2-yl]ethyl] acetate
PubChem CID102576973
Molecular FormulaC31H44O4S2Si
Molecular Weight572.91 g/mol
Exact Mass572.25
IUPAC Name[2-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2S,3S,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-1,3-dithian-2-yl]ethyl] acetate
SMILESC=C[C@@H](C)[C@H](O)[C@H](C)C1(C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)=O)SCCCS1
InChIInChI=1S/C31H44O4S2Si/c1-8-23(2)29(33)24(3)31(36-20-15-21-37-31)28(35-25(4)32)22-34-38(30(5,6)7,26-16-11-9-12-17-26)27-18-13-10-14-19-27/h8-14,16-19,23-24,28-29,33H,1,15,20-22H2,2-7H3/t23-,24+,28?,29+/m1/s1
InChIKeyUFJLXYRJAPGQKL-WKIJADAOSA-N
XLogP5.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.91
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2S,3S,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-1,3-dithian-2-yl]ethyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102238795
(2R,3R,4R,5S,6R)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethyloct-7-ene-3,5-diol
CID 10622991
(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-4-methylpentane-1,3-diol
CID 101039116
(3S,4S,5R,6R)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyloct-7-ene-3,5-diol
CID 10788581
(3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol
CID 101106261
methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate
CID 10694232
(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-4-methylpentanal
CID 11574459
[(2S,3S)-3-acetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-4-oxopentan-2-yl] acetate
CID 10072767
(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid
CID 145359346
tert-butyl-[(2R,3S)-2-ethenoxy-3-methylpent-4-enoxy]-diphenylsilane
CID 11749339
(4S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-1-en-4-ol
CID 132510490
[(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate
CID 10789919

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2S,3S,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-1,3-dithian-2-yl]ethyl] acetate?
The IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2S,3S,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-1,3-dithian-2-yl]ethyl] acetate (CID 102576973) is [2-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2S,3S,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-1,3-dithian-2-yl]ethyl] acetate.
What is the SMILES notation for [2-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2S,3S,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-1,3-dithian-2-yl]ethyl] acetate?
The canonical SMILES for [2-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2S,3S,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-1,3-dithian-2-yl]ethyl] acetate is C=C[C@@H](C)[C@H](O)[C@H](C)C1(C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)=O)SCCCS1.
What is the InChIKey of [2-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2S,3S,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-1,3-dithian-2-yl]ethyl] acetate?
The InChIKey is UFJLXYRJAPGQKL-WKIJADAOSA-N. The full InChI is InChI=1S/C31H44O4S2Si/c1-8-23(2)29(33)24(3)31(36-20-15-21-37-31)28(35-25(4)32)22-34-38(30(5,6)7,26-16-11-9-12-17-26)27-18-13-10-14-19-27/h8-14,16-19,23-24,28-29,33H,1,15,20-22H2,2-7H3/t23-,24+,28?,29+/m1/s1.
What are the key properties of [2-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2S,3S,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-1,3-dithian-2-yl]ethyl] acetate?
[2-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2S,3S,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-1,3-dithian-2-yl]ethyl] acetate has a molecular weight of 572.91 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2S,3S,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-1,3-dithian-2-yl]ethyl] acetate is sourced from PubChem (CID 102576973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).