tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane

C46H76O9SSi3 — CID 135022874

IUPACtert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@@H](SCC2O[C@@H]3OC(C)(C)OC3C3OC(C)(C)O[C@@H]23)OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C46H76O9SSi3/c1-14-57(15-2,16-3)54-35-30-38(56-32-37-40-41(51-45(10,11)50-40)42-43(49-37)53-46(12,13)52-42)48-36(39(35)55-58(17-4,18-5)19-6)31-47-59(44(7,8)9,33-26-22-20-23-27-33)34-28-24-21-25-29-34/h20-29,35-43H,14-19,30-32H2,1-13H3/t35-,36?,37?,38-,39-,40+,41?,42?,43-/m1/s1
InChIKeyFZAZFOCLIVEXRU-DGRHQAQZSA-N
MW889.43 g/mol
LogP9.59
Rot. Bonds18

About tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane

tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane (PubChem CID 135022874) has the molecular formula C46H76O9SSi3 and a molecular weight of 889.43 g/mol. Its IUPAC name is tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane.

Molecular Properties

Compound Nametert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane
PubChem CID135022874
Molecular FormulaC46H76O9SSi3
Molecular Weight889.43 g/mol
Exact Mass888.45
IUPAC Nametert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@@H](SCC2O[C@@H]3OC(C)(C)OC3C3OC(C)(C)O[C@@H]23)OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C46H76O9SSi3/c1-14-57(15-2,16-3)54-35-30-38(56-32-37-40-41(51-45(10,11)50-40)42-43(49-37)53-46(12,13)52-42)48-36(39(35)55-58(17-4,18-5)19-6)31-47-59(44(7,8)9,33-26-22-20-23-27-33)34-28-24-21-25-29-34/h20-29,35-43H,14-19,30-32H2,1-13H3/t35-,36?,37?,38-,39-,40+,41?,42?,43-/m1/s1
InChIKeyFZAZFOCLIVEXRU-DGRHQAQZSA-N
XLogP9.59
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.43
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane with MolForge

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Related Compounds

(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 20739026
(3'aR,4S,7'S,7'aR)-2,2,2'-trimethyl-7'-triphenylsilyloxyspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-thiol
CID 134936342
[(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
[(3aR,6R,7aR)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 135022727
Diphenyl-[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methylsulfanyl]ethyl]phosphane
CID 618689
(3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 5479074
alpha-D-Galactopyranose, 6-deoxy-6-[2-(diphenylphosphino)ethyl]thio-1,2:3,4-di-O-isopropylidene-
CID 91738254
methyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate
CID 20739083
[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 21580588
(6R)-2,2,26,26-tetramethyl-6-(oxan-2-yloxy)-3,3-diphenyl-4,8-dioxa-25-thia-3-silaheptacosane
CID 67391522
(3aS,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 91169738
[(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 91527637

Frequently Asked Questions

What is the IUPAC name of tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane?
The IUPAC name of tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane (CID 135022874) is tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane.
What is the SMILES notation for tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane?
The canonical SMILES for tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane is CC[Si](CC)(CC)O[C@@H]1C[C@@H](SCC2O[C@@H]3OC(C)(C)OC3C3OC(C)(C)O[C@@H]23)OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O[Si](CC)(CC)CC.
What is the InChIKey of tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane?
The InChIKey is FZAZFOCLIVEXRU-DGRHQAQZSA-N. The full InChI is InChI=1S/C46H76O9SSi3/c1-14-57(15-2,16-3)54-35-30-38(56-32-37-40-41(51-45(10,11)50-40)42-43(49-37)53-46(12,13)52-42)48-36(39(35)55-58(17-4,18-5)19-6)31-47-59(44(7,8)9,33-26-22-20-23-27-33)34-28-24-21-25-29-34/h20-29,35-43H,14-19,30-32H2,1-13H3/t35-,36?,37?,38-,39-,40+,41?,42?,43-/m1/s1.
What are the key properties of tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane?
tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane has a molecular weight of 889.43 g/mol, XLogP of 9.59, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane is sourced from PubChem (CID 135022874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).