tert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane

C37H52O3S2Si — CID 11114886

IUPACtert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane
SMILESC#C[C@@]1(C)C[C@@H](CC2(/C=C/[C@H](C)C[C@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)SCCCS2)OC(C)(C)O1
InChIInChI=1S/C37H52O3S2Si/c1-10-36(9)27-31(38-35(7,8)40-36)28-37(41-24-17-25-42-37)23-22-29(2)26-30(3)39-43(34(4,5)6,32-18-13-11-14-19-32)33-20-15-12-16-21-33/h1,11-16,18-23,29-31H,17,24-28H2,2-9H3/b23-22+/t29-,30-,31-,36-/m0/s1
InChIKeyFYPACNGDZJCIGM-MDTMITCKSA-N
MW637.04 g/mol
LogP8.42
Rot. Bonds10

About tert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane

tert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane (PubChem CID 11114886) has the molecular formula C37H52O3S2Si and a molecular weight of 637.04 g/mol. Its IUPAC name is tert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane
PubChem CID11114886
Molecular FormulaC37H52O3S2Si
Molecular Weight637.04 g/mol
Exact Mass636.31
IUPAC Nametert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane
SMILESC#C[C@@]1(C)C[C@@H](CC2(/C=C/[C@H](C)C[C@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)SCCCS2)OC(C)(C)O1
InChIInChI=1S/C37H52O3S2Si/c1-10-36(9)27-31(38-35(7,8)40-36)28-37(41-24-17-25-42-37)23-22-29(2)26-30(3)39-43(34(4,5)6,32-18-13-11-14-19-32)33-20-15-12-16-21-33/h1,11-16,18-23,29-31H,17,24-28H2,2-9H3/b23-22+/t29-,30-,31-,36-/m0/s1
InChIKeyFYPACNGDZJCIGM-MDTMITCKSA-N
XLogP8.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.04
LogP ≤ 58.42
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11974078
tert-butyl-[2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 134878049
tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane
CID 134878277
tert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 134881831
tert-butyl-[2-[(2S,3S,6R)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane
CID 134936241
tert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane
CID 10697163
tert-butyl-[(2R)-2-(methoxymethoxy)-2-[(8R,9S)-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]ethoxy]-diphenylsilane
CID 11072028
tert-butyl-[2-[(2S,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S,5S)-5-(1,3-dithian-2-yl)-3-methyl-4-triethylsilyloxyhexyl]-4-methyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethoxy]-diphenylsilane
CID 11073156
tert-butyl-[2-[(2R,3S,6S)-3-methyl-6-[[2-[(E)-4-methylpent-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane
CID 11215528
tert-butyl-[2-[(4S,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11216276
tert-butyl-[[(4R,5S,6R)-6-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane
CID 11421408
tert-butyl-[2-[(2S,3S,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane
CID 25258397

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane (CID 11114886) is tert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane is C#C[C@@]1(C)C[C@@H](CC2(/C=C/[C@H](C)C[C@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)SCCCS2)OC(C)(C)O1.
What is the InChIKey of tert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane?
The InChIKey is FYPACNGDZJCIGM-MDTMITCKSA-N. The full InChI is InChI=1S/C37H52O3S2Si/c1-10-36(9)27-31(38-35(7,8)40-36)28-37(41-24-17-25-42-37)23-22-29(2)26-30(3)39-43(34(4,5)6,32-18-13-11-14-19-32)33-20-15-12-16-21-33/h1,11-16,18-23,29-31H,17,24-28H2,2-9H3/b23-22+/t29-,30-,31-,36-/m0/s1.
What are the key properties of tert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane?
tert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane has a molecular weight of 637.04 g/mol, XLogP of 8.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane is sourced from PubChem (CID 11114886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).