tert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane

C28H36O4SSi — CID 11248992

IUPACtert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@H]2O[C@]34OCC[C@H]3SC[C@@H]4C[C@H]2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H36O4SSi/c1-27(2,3)34(22-10-6-4-7-11-22,23-12-8-5-9-13-23)30-18-21-17-25-24(31-21)16-20-19-33-26-14-15-29-28(20,26)32-25/h4-13,20-21,24-26H,14-19H2,1-3H3/t20-,21-,24+,25+,26+,28-/m0/s1
InChIKeyGMUWGHKAYYXBCD-ZFKYYPKESA-N
MW496.75 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane

tert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane (PubChem CID 11248992) has the molecular formula C28H36O4SSi and a molecular weight of 496.75 g/mol. Its IUPAC name is tert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane.

Molecular Properties

Compound Nametert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane
PubChem CID11248992
Molecular FormulaC28H36O4SSi
Molecular Weight496.75 g/mol
Exact Mass496.21
IUPAC Nametert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@H]2O[C@]34OCC[C@H]3SC[C@@H]4C[C@H]2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H36O4SSi/c1-27(2,3)34(22-10-6-4-7-11-22,23-12-8-5-9-13-23)30-18-21-17-25-24(31-21)16-20-19-33-26-14-15-29-28(20,26)32-25/h4-13,20-21,24-26H,14-19H2,1-3H3/t20-,21-,24+,25+,26+,28-/m0/s1
InChIKeyGMUWGHKAYYXBCD-ZFKYYPKESA-N
XLogP4.36
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.75
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane with MolForge

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Related Compounds

CID 11331313
CID 11331313
CID 11490834
CID 11490834
[(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 135022561
tert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane
CID 135054608
[(3aR,7R,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 60038035
[1-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane
CID 71040617
[(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 91229375
[(2S,3aR,5S,6R,7aR)-5-methoxy-6-methyl-5-prop-2-enyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11155891
[(2R,3aS,5R,6S,7aS)-5-methoxy-6-methyl-5-prop-2-enyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11167551
tert-butyl-diphenyl-[[(1'R,2R,3'R,5'S,6S,7'R,9'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane
CID 11181516
[(4R,5S,6R)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy-tert-butyl-diphenylsilane
CID 11297546
2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde
CID 11341483

Frequently Asked Questions

What is the IUPAC name of tert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane?
The IUPAC name of tert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane (CID 11248992) is tert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane.
What is the SMILES notation for tert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane?
The canonical SMILES for tert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane is CC(C)(C)[Si](OC[C@@H]1C[C@H]2O[C@]34OCC[C@H]3SC[C@@H]4C[C@H]2O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane?
The InChIKey is GMUWGHKAYYXBCD-ZFKYYPKESA-N. The full InChI is InChI=1S/C28H36O4SSi/c1-27(2,3)34(22-10-6-4-7-11-22,23-12-8-5-9-13-23)30-18-21-17-25-24(31-21)16-20-19-33-26-14-15-29-28(20,26)32-25/h4-13,20-21,24-26H,14-19H2,1-3H3/t20-,21-,24+,25+,26+,28-/m0/s1.
What are the key properties of tert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane?
tert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane has a molecular weight of 496.75 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane is sourced from PubChem (CID 11248992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).